CID 24776445

Vismodegib

Structural Information

Molecular Formula
C19H14Cl2N2O3S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=CC=CC=N3)Cl
InChI
InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
InChIKey
BPQMGSKTAYIVFO-UHFFFAOYSA-N
Compound name
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-methylsulfonylbenzamide
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

728
References

11918
Patents

420.01022 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.017496 191.7
[M+Na]+ 442.999438 201.6
[M-H]- 419.002944 200.4
[M+NH4]+ 438.044043 202.1
[M+K]+ 458.973378 194.0
[M+H-H2O]+ 403.007480 183.9
[M+HCOO]- 465.008421 199.4
[M+CH3COO]- 479.024071 221.0
[M+Na-2H]- 440.984886 193.7
[M]+ 420.00967142 198.0
[M]- 420.01076858 198.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe