CID 6422410

113940-13-9

Structural Information

Molecular Formula
C10H8ClN3OS
SMILES
C1=CC=C(C=C1)NC(=O)C2=NN=C(S2)CCl
InChI
InChI=1S/C10H8ClN3OS/c11-6-8-13-14-10(16-8)9(15)12-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,15)
InChIKey
YZNYKYFTSIBGIU-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-N-phenyl-1,3,4-thiadiazole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.00766 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.01494 151.8
[M+Na]+ 275.99688 161.5
[M-H]- 252.00038 156.6
[M+NH4]+ 271.04148 169.1
[M+K]+ 291.97082 156.3
[M+H-H2O]+ 236.00492 144.6
[M+HCOO]- 298.00586 166.5
[M+CH3COO]- 312.02151 164.3
[M+Na-2H]- 273.98233 154.4
[M]+ 253.00711 155.2
[M]- 253.00821 155.2
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.