CID 59765305

932032-15-0

Structural Information

Molecular Formula
C6H3NO6S
SMILES
C1=C(C(=C(S1)[N+](=O)[O-])C(=O)O)C(=O)O
InChI
InChI=1S/C6H3NO6S/c8-5(9)2-1-14-4(7(12)13)3(2)6(10)11/h1H,(H,8,9)(H,10,11)
InChIKey
QVUNLLWWQKILLR-UHFFFAOYSA-N
Compound name
2-nitrothiophene-3,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

121
Patents

216.96811 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.97539 139.8
[M+Na]+ 239.95733 147.0
[M-H]- 215.96083 141.5
[M+NH4]+ 235.00193 157.8
[M+K]+ 255.93127 141.0
[M+H-H2O]+ 199.96537 139.4
[M+HCOO]- 261.96631 157.7
[M+CH3COO]- 275.98196 172.1
[M+Na-2H]- 237.94278 141.8
[M]+ 216.96756 139.5
[M]- 216.96866 139.5
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