CID 1547724

330676-02-3

Structural Information

Molecular Formula
C17H15BrN4O2S
SMILES
C[C@@H](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)/t10-/m0/s1
InChIKey
WILMXUAKQKGGCC-JTQLQIEISA-N
Compound name
(2S)-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 178.0
[M+Na]+ 440.99914 180.2
[M+NH4]+ 436.04374 180.9
[M+K]+ 456.97308 180.3
[M-H]- 417.00264 179.4
[M+Na-2H]- 438.98459 181.2
[M]+ 418.00937 177.7
[M]- 418.01047 177.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.