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]+ 268.06380 159.0
[M+Na]+ 290.04574 163.8
[M-H]- 266.04924 164.2
[M+NH4]+ 285.09034 175.7
[M+K]+ 306.01968 156.4
[M+H-H2O]+ 250.05378 157.3
[M+HCOO]- 312.05472 175.8
[M+CH3COO]- 326.07037 185.2
[M+Na-2H]- 288.03119 159.6
[M]+ 267.05597 156.3
[M]- 267.05707 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.