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]+ 231.04341 148.4
[M+Na]+ 253.02535 154.1
[M-H]- 229.02885 151.7
[M+NH4]+ 248.06995 166.8
[M+K]+ 268.99929 148.6
[M+H-H2O]+ 213.03339 146.7
[M+HCOO]- 275.03433 168.4
[M+CH3COO]- 289.04998 182.5
[M+Na-2H]- 251.01080 149.7
[M]+ 230.03558 148.2
[M]- 230.03668 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.