CID 12514511

2-(chloromethyl)-5-phenyl-1,3,4-thiadiazole

Structural Information

Molecular Formula
C9H7ClN2S
SMILES
C1=CC=C(C=C1)C2=NN=C(S2)CCl
InChI
InChI=1S/C9H7ClN2S/c10-6-8-11-12-9(13-8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
ZCKLQRJGNGUAER-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-5-phenyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

210.00185 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.009126 140.3
[M+Na]+ 232.991068 151.5
[M-H]- 208.994574 145.1
[M+NH4]+ 228.035673 159.9
[M+K]+ 248.965008 146.5
[M+H-H2O]+ 192.999110 133.5
[M+HCOO]- 255.000051 154.9
[M+CH3COO]- 269.015701 154.0
[M+Na-2H]- 230.976516 143.6
[M]+ 210.00130142 143.9
[M]- 210.00239858 143.9
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

patents stripe