CID 42930597

3-(carbamoylamino)-3-(thiophen-2-yl)propanoic acid

Structural Information

Molecular Formula
C8H10N2O3S
SMILES
C1=CSC(=C1)C(CC(=O)O)NC(=O)N
InChI
InChI=1S/C8H10N2O3S/c9-8(13)10-5(4-7(11)12)6-2-1-3-14-6/h1-3,5H,4H2,(H,11,12)(H3,9,10,13)
InChIKey
PGIQJSFYODPBMU-UHFFFAOYSA-N
Compound name
3-(carbamoylamino)-3-thiophen-2-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.04121 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.048486 146.8
[M+Na]+ 237.030428 151.8
[M-H]- 213.033934 148.5
[M+NH4]+ 232.075033 165.4
[M+K]+ 253.004368 149.8
[M+H-H2O]+ 197.038470 140.4
[M+HCOO]- 259.039411 164.6
[M+CH3COO]- 273.055061 185.3
[M+Na-2H]- 235.015876 146.0
[M]+ 214.04066142 145.6
[M]- 214.04175858 145.6
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

patents stripe