CID 2769382

851983-40-9

Structural Information

Molecular Formula
C9H6Cl2N2S
SMILES
C1=CC(=CC=C1C2=NN=C(S2)CCl)Cl
InChI
InChI=1S/C9H6Cl2N2S/c10-5-8-12-13-9(14-8)6-1-3-7(11)4-2-6/h1-4H,5H2
InChIKey
QJHYCCBKRALUJV-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

243.96288 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.97016 146.6
[M+Na]+ 266.95210 158.7
[M-H]- 242.95560 151.0
[M+NH4]+ 261.99670 165.4
[M+K]+ 282.92604 152.6
[M+H-H2O]+ 226.96014 140.3
[M+HCOO]- 288.96108 155.8
[M+CH3COO]- 302.97673 159.7
[M+Na-2H]- 264.93755 148.4
[M]+ 243.96233 151.3
[M]- 243.96343 151.3
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