CID 165800331

2825005-95-4

Structural Information

Molecular Formula
C8H10N2O4S
SMILES
COC(=O)C(CC1=CSC(=C1)[N+](=O)[O-])N
InChI
InChI=1S/C8H10N2O4S/c1-14-8(11)6(9)2-5-3-7(10(12)13)15-4-5/h3-4,6H,2,9H2,1H3
InChIKey
UFVAUDFTEQPRLI-UHFFFAOYSA-N
Compound name
methyl 2-amino-3-(5-nitrothiophen-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.03613 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.043406 148.4
[M+Na]+ 253.025348 154.1
[M-H]- 229.028854 151.7
[M+NH4]+ 248.069953 166.8
[M+K]+ 268.999288 148.6
[M+H-H2O]+ 213.033390 146.7
[M+HCOO]- 275.034331 168.4
[M+CH3COO]- 289.049981 182.5
[M+Na-2H]- 251.010796 149.7
[M]+ 230.03558142 148.2
[M]- 230.03667858 148.2
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.