CID 3085708

72121-80-3

Structural Information

Molecular Formula
C13H12N6O2S
SMILES
CC1=C(SC(=C1C#N)N=NC2=CC(=CC(=N2)N)N)C(=O)OC
InChI
InChI=1S/C13H12N6O2S/c1-6-8(5-14)12(22-11(6)13(20)21-2)19-18-10-4-7(15)3-9(16)17-10/h3-4H,1-2H3,(H4,15,16,17)
InChIKey
TUOIRCJWDXWYKF-UHFFFAOYSA-N
Compound name
methyl 4-cyano-5-[(4,6-diaminopyridin-2-yl)diazenyl]-3-methylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.07425 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.08153 179.0
[M+Na]+ 339.06347 189.1
[M-H]- 315.06697 185.7
[M+NH4]+ 334.10807 192.5
[M+K]+ 355.03741 186.1
[M+H-H2O]+ 299.07151 163.4
[M+HCOO]- 361.07245 198.4
[M+CH3COO]- 375.08810 226.9
[M+Na-2H]- 337.04892 177.9
[M]+ 316.07370 176.5
[M]- 316.07480 176.5
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.