CID 15954804

Schembl6815123

Structural Information

Molecular Formula
C15H14N4O3S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C15H14N4O3S/c1-10(20)16-11-6-8-12(9-7-11)17-15(23)18-13-4-2-3-5-14(13)19(21)22/h2-9H,1H3,(H,16,20)(H2,17,18,23)
InChIKey
MBWCWENAJWPYOQ-UHFFFAOYSA-N
Compound name
N-[4-[(2-nitrophenyl)carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

330.07867 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08595 170.1
[M+Na]+ 353.06789 173.3
[M-H]- 329.07139 176.2
[M+NH4]+ 348.11249 181.9
[M+K]+ 369.04183 164.6
[M+H-H2O]+ 313.07593 165.6
[M+HCOO]- 375.07687 191.0
[M+CH3COO]- 389.09252 206.8
[M+Na-2H]- 351.05334 174.7
[M]+ 330.07812 166.9
[M]- 330.07922 166.9
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.