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]+ 185.03793 138.4
[M+Na]+ 207.01987 147.3
[M-H]- 183.02337 137.3
[M+NH4]+ 202.06447 156.8
[M+K]+ 222.99381 143.6
[M+H-H2O]+ 167.02791 132.4
[M+HCOO]- 229.02885 153.4
[M+CH3COO]- 243.04450 173.0
[M+Na-2H]- 205.00532 138.9
[M]+ 184.03010 139.0
[M]- 184.03120 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.