CID 3712362

127142-30-7

Structural Information

Molecular Formula
C15H13ClN6S
SMILES
CC(=NNC1=NN=C(S1)NC2=CC=CC=C2Cl)C3=CC=CC=N3
InChI
InChI=1S/C15H13ClN6S/c1-10(12-7-4-5-9-17-12)19-21-15-22-20-14(23-15)18-13-8-3-2-6-11(13)16/h2-9H,1H3,(H,18,20)(H,21,22)
InChIKey
LFQYVEKIPOWWHT-UHFFFAOYSA-N
Compound name
5-N-(2-chlorophenyl)-2-N-(1-pyridin-2-ylethylideneamino)-1,3,4-thiadiazole-2,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

344.0611 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.06838 174.9
[M+Na]+ 367.05032 183.5
[M-H]- 343.05382 182.6
[M+NH4]+ 362.09492 187.0
[M+K]+ 383.02426 176.5
[M+H-H2O]+ 327.05836 164.8
[M+HCOO]- 389.05930 191.3
[M+CH3COO]- 403.07495 185.5
[M+Na-2H]- 365.03577 179.0
[M]+ 344.06055 177.8
[M]- 344.06165 177.8
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