CID 43085190

2-[(2-methylpropyl)sulfanyl]-5-nitrobenzoic acid

Structural Information

Molecular Formula
C11H13NO4S
SMILES
CC(C)CSC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C11H13NO4S/c1-7(2)6-17-10-4-3-8(12(15)16)5-9(10)11(13)14/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKey
NUYDWBFHNODZQP-UHFFFAOYSA-N
Compound name
2-(2-methylpropylsulfanyl)-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.05653 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.063806 153.6
[M+Na]+ 278.045748 159.3
[M-H]- 254.049254 155.9
[M+NH4]+ 273.090353 169.3
[M+K]+ 294.019688 152.4
[M+H-H2O]+ 238.053790 151.9
[M+HCOO]- 300.054731 170.1
[M+CH3COO]- 314.070381 186.6
[M+Na-2H]- 276.031196 154.9
[M]+ 255.05598142 154.3
[M]- 255.05707858 154.3
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.