CID 6480669

2-(2-nitro-1-p-tolyl-propylsulfanyl)-benzoic acid

Structural Information

Molecular Formula
C17H17NO4S
SMILES
CC1=CC=C(C=C1)C(C(C)[N+](=O)[O-])SC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C17H17NO4S/c1-11-7-9-13(10-8-11)16(12(2)18(21)22)23-15-6-4-3-5-14(15)17(19)20/h3-10,12,16H,1-2H3,(H,19,20)
InChIKey
NPTBWDVOJKAMPY-UHFFFAOYSA-N
Compound name
2-[1-(4-methylphenyl)-2-nitropropyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.08783 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.09511 174.4
[M+Na]+ 354.07705 178.1
[M-H]- 330.08055 179.3
[M+NH4]+ 349.12165 186.4
[M+K]+ 370.05099 170.1
[M+H-H2O]+ 314.08509 171.1
[M+HCOO]- 376.08603 189.4
[M+CH3COO]- 390.10168 201.2
[M+Na-2H]- 352.06250 174.5
[M]+ 331.08728 174.1
[M]- 331.08838 174.1
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.