CID 1270802

331461-32-6

Structural Information

Molecular Formula
C15H14ClN5O3S
SMILES
C1=CC=C(C(=C1)NC(=S)NNC(=O)CNC2=CC(=CC=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C15H14ClN5O3S/c16-12-6-1-2-7-13(12)18-15(25)20-19-14(22)9-17-10-4-3-5-11(8-10)21(23)24/h1-8,17H,9H2,(H,19,22)(H2,18,20,25)
InChIKey
UIDIGHRJTFKAOP-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-3-[[2-(3-nitroanilino)acetyl]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.0506 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.05788 179.5
[M+Na]+ 402.03982 182.1
[M-H]- 378.04332 185.2
[M+NH4]+ 397.08442 189.8
[M+K]+ 418.01376 172.3
[M+H-H2O]+ 362.04786 175.9
[M+HCOO]- 424.04880 196.9
[M+CH3COO]- 438.06445 214.9
[M+Na-2H]- 400.02527 184.4
[M]+ 379.05005 177.8
[M]- 379.05115 177.8
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.