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

15
Patents

210.00185 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.00913 140.3
[M+Na]+ 232.99107 151.5
[M-H]- 208.99457 145.1
[M+NH4]+ 228.03567 159.9
[M+K]+ 248.96501 146.5
[M+H-H2O]+ 192.99911 133.5
[M+HCOO]- 255.00005 154.9
[M+CH3COO]- 269.01570 154.0
[M+Na-2H]- 230.97652 143.6
[M]+ 210.00130 143.9
[M]- 210.00240 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