CID 377039

Nsc658255

Structural Information

Molecular Formula
C12H15ClN2OS
SMILES
CCCN=C(NC(=O)C1=CC=C(C=C1)Cl)SC
InChI
InChI=1S/C12H15ClN2OS/c1-3-8-14-12(17-2)15-11(16)9-4-6-10(13)7-5-9/h4-7H,3,8H2,1-2H3,(H,14,15,16)
InChIKey
CRSFZBGAYOHDAR-UHFFFAOYSA-N
Compound name
methyl N-(4-chlorobenzoyl)-N'-propylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.05936 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.06664 160.7
[M+Na]+ 293.04858 167.4
[M-H]- 269.05208 165.6
[M+NH4]+ 288.09318 178.8
[M+K]+ 309.02252 162.8
[M+H-H2O]+ 253.05662 154.6
[M+HCOO]- 315.05756 176.4
[M+CH3COO]- 329.07321 200.6
[M+Na-2H]- 291.03403 161.8
[M]+ 270.05881 165.0
[M]- 270.05991 165.0
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.