CID 6449599

Brn 4254200

Structural Information

Molecular Formula
C6H8N4O2S
SMILES
COC(=O)/C=C/SC1=NN=CN1N
InChI
InChI=1S/C6H8N4O2S/c1-12-5(11)2-3-13-6-9-8-4-10(6)7/h2-4H,7H2,1H3/b3-2+
InChIKey
WJIQMCAJSOYAFG-NSCUHMNNSA-N
Compound name
methyl (E)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.0368 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.04408 141.0
[M+Na]+ 223.02602 150.4
[M-H]- 199.02952 140.9
[M+NH4]+ 218.07062 158.2
[M+K]+ 238.99996 148.0
[M+H-H2O]+ 183.03406 133.5
[M+HCOO]- 245.03500 158.4
[M+CH3COO]- 259.05065 181.5
[M+Na-2H]- 221.01147 142.3
[M]+ 200.03625 143.5
[M]- 200.03735 143.5
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.