CID 2761334

148367-89-9

Structural Information

Molecular Formula
C13H11ClN4O2S
SMILES
CCOC(=O)C1=NN(C(=NC#N)S1)C2=CC(=C(C=C2)C)Cl
InChI
InChI=1S/C13H11ClN4O2S/c1-3-20-12(19)11-17-18(13(21-11)16-7-15)9-5-4-8(2)10(14)6-9/h4-6H,3H2,1-2H3
InChIKey
MKDHDVFIEGYGOK-UHFFFAOYSA-N
Compound name
ethyl 4-(3-chloro-4-methylphenyl)-5-cyanoimino-1,3,4-thiadiazole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.0291 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.03638 175.0
[M+Na]+ 345.01832 187.7
[M-H]- 321.02182 180.3
[M+NH4]+ 340.06292 188.9
[M+K]+ 360.99226 182.3
[M+H-H2O]+ 305.02636 160.5
[M+HCOO]- 367.02730 186.8
[M+CH3COO]- 381.04295 216.4
[M+Na-2H]- 343.00377 174.0
[M]+ 322.02855 176.7
[M]- 322.02965 176.7
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.