CID 3903540

1-(2-chlorobenzoyl)-3-(4-nitrophenyl)-2-thiourea

Structural Information

Molecular Formula
C14H10ClN3O3S
SMILES
C1=CC=C(C(=C1)C(=O)NC(=S)NC2=CC=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C14H10ClN3O3S/c15-12-4-2-1-3-11(12)13(19)17-14(22)16-9-5-7-10(8-6-9)18(20)21/h1-8H,(H2,16,17,19,22)
InChIKey
NQFXRQOJKSOWEZ-UHFFFAOYSA-N
Compound name
2-chloro-N-[(4-nitrophenyl)carbamothioyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

335.01315 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.02043 170.9
[M+Na]+ 358.00237 175.8
[M-H]- 334.00587 177.2
[M+NH4]+ 353.04697 183.7
[M+K]+ 373.97631 166.0
[M+H-H2O]+ 318.01041 168.3
[M+HCOO]- 380.01135 186.8
[M+CH3COO]- 394.02700 202.5
[M+Na-2H]- 355.98782 174.5
[M]+ 335.01260 170.4
[M]- 335.01370 170.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe