CID 16786652

953907-34-1

Structural Information

Molecular Formula
C8H10N2O3S
SMILES
CC1=C(SC(=C1C(=O)O)NC(=O)N)C
InChI
InChI=1S/C8H10N2O3S/c1-3-4(2)14-6(10-8(9)13)5(3)7(11)12/h1-2H3,(H,11,12)(H3,9,10,13)
InChIKey
XENNTKNMTWSZMG-UHFFFAOYSA-N
Compound name
2-(carbamoylamino)-4,5-dimethylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.04121 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.048486 145.2
[M+Na]+ 237.030428 153.1
[M-H]- 213.033934 147.9
[M+NH4]+ 232.075033 164.8
[M+K]+ 253.004368 150.5
[M+H-H2O]+ 197.038470 139.6
[M+HCOO]- 259.039411 163.9
[M+CH3COO]- 273.055061 188.1
[M+Na-2H]- 235.015876 143.6
[M]+ 214.04066142 145.8
[M]- 214.04175858 145.8
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.