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]+ 256.06381 153.6
[M+Na]+ 278.04575 159.3
[M-H]- 254.04925 155.9
[M+NH4]+ 273.09035 169.3
[M+K]+ 294.01969 152.4
[M+H-H2O]+ 238.05379 151.9
[M+HCOO]- 300.05473 170.1
[M+CH3COO]- 314.07038 186.6
[M+Na-2H]- 276.03120 154.9
[M]+ 255.05598 154.3
[M]- 255.05708 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.