CID 5031329

Dtxsid20425675

Structural Information

Molecular Formula
C17H15BrN4O2S
SMILES
CC(C(=O)NN=CC1=C(C=CC(=C1)Br)O)SC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C17H15BrN4O2S/c1-10(25-17-20-13-4-2-3-5-14(13)21-17)16(24)22-19-9-11-8-12(18)6-7-15(11)23/h2-10,23H,1H3,(H,20,21)(H,22,24)
InChIKey
WILMXUAKQKGGCC-UHFFFAOYSA-N
Compound name
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

44
Patents

418.00992 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.01720 177.9
[M+Na]+ 440.99914 188.8
[M-H]- 417.00264 184.8
[M+NH4]+ 436.04374 191.8
[M+K]+ 456.97308 174.7
[M+H-H2O]+ 401.00718 175.9
[M+HCOO]- 463.00812 192.9
[M+CH3COO]- 477.02377 189.5
[M+Na-2H]- 438.98459 182.0
[M]+ 418.00937 198.9
[M]- 418.01047 198.9
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