PubChemLite - 742112-33-0 (C26H19F3N4O)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC3=C2C=CC(=C3)C4=CC(=NN4C5=CC=C(C=C5)NC(=O)CN)C(F)(F)F

InChI

InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)

InChIKey

YULUCECVQOCQFQ-UHFFFAOYSA-N

Compound name

2-amino-N-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]acetamide

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]+	461.15838	209.7
[M+Na]+	483.14032	218.9
[M-H]-	459.14382	215.2
[M+NH4]+	478.18492	218.1
[M+K]+	499.11426	209.7
[M+H-H2O]+	443.14836	196.1
[M+HCOO]-	505.14930	225.7
[M+CH3COO]-	519.16495	217.2
[M+Na-2H]-	481.12577	212.6
[M]+	460.15055	207.2
[M]-	460.15165	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.15838

209.7

[M+Na]+

483.14032

218.9

[M-H]-

459.14382

215.2

[M+NH4]+

478.18492

218.1

[M+K]+

499.11426

209.7

[M+H-H2O]+

443.14836

196.1

[M+HCOO]-

505.14930

225.7

[M+CH3COO]-

519.16495

217.2

[M+Na-2H]-

481.12577

212.6

[M]+

460.15055

207.2

[M]-

460.15165

207.2

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

742112-33-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe