CID 3068391

Brn 4562627

Structural Information

Molecular Formula
C15H12N4O3S
SMILES
C1=CC=C2C(=C1)NC(=N2)SC(=O)CNC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H12N4O3S/c20-14(9-16-10-5-7-11(8-6-10)19(21)22)23-15-17-12-3-1-2-4-13(12)18-15/h1-8,16H,9H2,(H,17,18)
InChIKey
NSDXOTRZOSYAAS-UHFFFAOYSA-N
Compound name
S-(1H-benzimidazol-2-yl) 2-(4-nitroanilino)ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.06302 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.07030 168.3
[M+Na]+ 351.05224 175.2
[M-H]- 327.05574 172.8
[M+NH4]+ 346.09684 180.7
[M+K]+ 367.02618 165.2
[M+H-H2O]+ 311.06028 164.4
[M+HCOO]- 373.06122 186.6
[M+CH3COO]- 387.07687 198.6
[M+Na-2H]- 349.03769 175.0
[M]+ 328.06247 168.4
[M]- 328.06357 168.4
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.