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 166.9
[M+Na]+ 351.05224 179.9
[M+NH4]+ 346.09684 173.9
[M+K]+ 367.02618 176.1
[M-H]- 327.05574 171.2
[M+Na-2H]- 349.03769 174.1
[M]+ 328.06247 170.1
[M]- 328.06357 170.1
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.