CID 3110784

36050-35-8

Structural Information

Molecular Formula
C6H5NO4S
SMILES
CC1=C(C=C(S1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C6H5NO4S/c1-3-4(7(10)11)2-5(12-3)6(8)9/h2H,1H3,(H,8,9)
InChIKey
HUDBBNDAVUUGEF-UHFFFAOYSA-N
Compound name
5-methyl-4-nitrothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

186.99393 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.001206 135.0
[M+Na]+ 209.983148 143.3
[M-H]- 185.986654 138.3
[M+NH4]+ 205.027753 155.5
[M+K]+ 225.957088 137.4
[M+H-H2O]+ 169.991190 134.7
[M+HCOO]- 231.992131 154.9
[M+CH3COO]- 246.007781 170.7
[M+Na-2H]- 207.968596 137.8
[M]+ 186.99338142 135.3
[M]- 186.99447858 135.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe