CID 60662356

2-(cyclopentylsulfanyl)-5-nitrobenzoic acid

Structural Information

Molecular Formula
C12H13NO4S
SMILES
C1CCC(C1)SC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C12H13NO4S/c14-12(15)10-7-8(13(16)17)5-6-11(10)18-9-3-1-2-4-9/h5-7,9H,1-4H2,(H,14,15)
InChIKey
IROZTJFPECGGGS-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.05652 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.063796 159.0
[M+Na]+ 290.045738 163.8
[M-H]- 266.049244 164.2
[M+NH4]+ 285.090343 175.7
[M+K]+ 306.019678 156.4
[M+H-H2O]+ 250.053780 157.3
[M+HCOO]- 312.054721 175.8
[M+CH3COO]- 326.070371 185.2
[M+Na-2H]- 288.031186 159.6
[M]+ 267.05597142 156.3
[M]- 267.05706858 156.3
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.