PubChemLite - 1064-65-9 (C26H32ClFN4O2)

Structural Information

Molecular Formula

SMILES

CCOCCN1CCN(CC1)CCCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F

InChI

InChI=1S/C26H32ClFN4O2/c1-2-34-17-16-31-14-12-30(13-15-31)10-5-11-32-24-9-8-20(27)18-22(24)26(29-19-25(32)33)21-6-3-4-7-23(21)28/h3-4,6-9,18H,2,5,10-17,19H2,1H3

InChIKey

WDNQBJYAMNDMSG-UHFFFAOYSA-N

Compound name

7-chloro-1-[3-[4-(2-ethoxyethyl)piperazin-1-yl]propyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one

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]+	487.22708	219.4
[M+Na]+	509.20902	225.5
[M-H]-	485.21252	222.5
[M+NH4]+	504.25362	222.8
[M+K]+	525.18296	221.5
[M+H-H2O]+	469.21706	203.8
[M+HCOO]-	531.21800	224.4
[M+CH3COO]-	545.23365	224.2
[M+Na-2H]-	507.19447	216.8
[M]+	486.21925	217.2
[M]-	486.22035	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.22708

219.4

[M+Na]+

509.20902

225.5

[M-H]-

485.21252

222.5

[M+NH4]+

504.25362

222.8

[M+K]+

525.18296

221.5

[M+H-H2O]+

469.21706

203.8

[M+HCOO]-

531.21800

224.4

[M+CH3COO]-

545.23365

224.2

[M+Na-2H]-

507.19447

216.8

[M]+

486.21925

217.2

[M]-

486.22035

217.2

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

1064-65-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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