CID 28818910

5-(chloromethyl)-n-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

Structural Information

Molecular Formula
C12H12ClN3OS
SMILES
CC1=CC=C(C=C1)CNC(=O)C2=NN=C(S2)CCl
InChI
InChI=1S/C12H12ClN3OS/c1-8-2-4-9(5-3-8)7-14-11(17)12-16-15-10(6-13)18-12/h2-5H,6-7H2,1H3,(H,14,17)
InChIKey
LWKPWOKNZHXRJR-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.03897 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.04625 160.9
[M+Na]+ 304.02819 170.5
[M-H]- 280.03169 165.7
[M+NH4]+ 299.07279 177.4
[M+K]+ 320.00213 164.9
[M+H-H2O]+ 264.03623 153.5
[M+HCOO]- 326.03717 174.8
[M+CH3COO]- 340.05282 197.1
[M+Na-2H]- 302.01364 161.8
[M]+ 281.03842 165.4
[M]- 281.03952 165.4
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.