853318-96-4 (C35H29ClN2O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C2N(C3=C(N2C(=C1C4=CC=CC=C4)C(=O)C5=CC=C(C=C5)Cl)C=C(C(=C3)C)C)CC6=CC=CC=C6

InChI

InChI=1S/C35H29ClN2O3/c1-4-41-35(40)31-30(25-13-9-6-10-14-25)32(33(39)26-15-17-27(36)18-16-26)38-29-20-23(3)22(2)19-28(29)37(34(31)38)21-24-11-7-5-8-12-24/h5-20H,4,21H2,1-3H3

InChIKey

SEFWKCLPRWNOBA-UHFFFAOYSA-N

Compound name

ethyl 4-benzyl-1-(4-chlorobenzoyl)-6,7-dimethyl-2-phenylpyrrolo[1,2-a]benzimidazole-3-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	561.193926	243.4
[M+Na]+	583.175868	253.6
[M-H]-	559.179374	256.7
[M+NH4]+	578.220473	251.0
[M+K]+	599.149808	244.7
[M+H-H2O]+	543.183910	231.6
[M+HCOO]-	605.184851	257.4
[M+CH3COO]-	619.200501	251.1
[M+Na-2H]-	581.161316	237.3
[M]+	560.18610142	253.5
[M]-	560.18719858	253.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.193926

243.4

[M+Na]+

583.175868

253.6

[M-H]-

559.179374

256.7

[M+NH4]+

578.220473

251.0

[M+K]+

599.149808

244.7

[M+H-H2O]+

543.183910

231.6

[M+HCOO]-

605.184851

257.4

[M+CH3COO]-

619.200501

251.1

[M+Na-2H]-

581.161316

237.3

[M]+

560.18610142

253.5

[M]-

560.18719858

253.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

853318-96-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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