CID 720612

26036-04-4

Structural Information

Molecular Formula
C14H12ClN3OS
SMILES
C1=CC=C(C=C1)NC(=S)NNC(=O)C2=CC=CC=C2Cl
InChI
InChI=1S/C14H12ClN3OS/c15-12-9-5-4-8-11(12)13(19)17-18-14(20)16-10-6-2-1-3-7-10/h1-9H,(H,17,19)(H2,16,18,20)
InChIKey
FKXRHAYHYKFGNX-UHFFFAOYSA-N
Compound name
1-[(2-chlorobenzoyl)amino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.03897 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.04625 166.8
[M+Na]+ 328.02819 172.9
[M-H]- 304.03169 173.3
[M+NH4]+ 323.07279 181.9
[M+K]+ 344.00213 166.4
[M+H-H2O]+ 288.03623 159.8
[M+HCOO]- 350.03717 183.0
[M+CH3COO]- 364.05282 205.0
[M+Na-2H]- 326.01364 170.1
[M]+ 305.03842 167.1
[M]- 305.03952 167.1
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.