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]+ 215.04849 146.8
[M+Na]+ 237.03043 151.8
[M-H]- 213.03393 148.5
[M+NH4]+ 232.07503 165.4
[M+K]+ 253.00437 149.8
[M+H-H2O]+ 197.03847 140.4
[M+HCOO]- 259.03941 164.6
[M+CH3COO]- 273.05506 185.3
[M+Na-2H]- 235.01588 146.0
[M]+ 214.04066 145.6
[M]- 214.04176 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