CID 170835730

S-methyl-(e)-thiourocanate

Structural Information

Molecular Formula
C7H8N2O2S
SMILES
CSC1=NC=C(N1)/C=C/C(=O)O
InChI
InChI=1S/C7H8N2O2S/c1-12-7-8-4-5(9-7)2-3-6(10)11/h2-4H,1H3,(H,8,9)(H,10,11)/b3-2+
InChIKey
ONIAGRIJGZWVQU-NSCUHMNNSA-N
Compound name
(E)-3-(2-methylsulfanyl-1H-imidazol-5-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.03065 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.037926 138.4
[M+Na]+ 207.019868 147.3
[M-H]- 183.023374 137.3
[M+NH4]+ 202.064473 156.8
[M+K]+ 222.993808 143.6
[M+H-H2O]+ 167.027910 132.4
[M+HCOO]- 229.028851 153.4
[M+CH3COO]- 243.044501 173.0
[M+Na-2H]- 205.005316 138.9
[M]+ 184.03010142 139.0
[M]- 184.03119858 139.0
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.