CID 6480670

2-[1-(4-methoxyphenyl)-2-nitro-propyl]sulfanylbenzoic acid

Structural Information

Molecular Formula
C17H17NO5S
SMILES
CC(C(C1=CC=C(C=C1)OC)SC2=CC=CC=C2C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H17NO5S/c1-11(18(21)22)16(12-7-9-13(23-2)10-8-12)24-15-6-4-3-5-14(15)17(19)20/h3-11,16H,1-2H3,(H,19,20)
InChIKey
QXSWRVIQVXIRIN-UHFFFAOYSA-N
Compound name
2-[1-(4-methoxyphenyl)-2-nitropropyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.08273 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.09001 177.8
[M+Na]+ 370.07195 181.2
[M-H]- 346.07545 182.6
[M+NH4]+ 365.11655 189.0
[M+K]+ 386.04589 173.9
[M+H-H2O]+ 330.07999 174.2
[M+HCOO]- 392.08093 193.0
[M+CH3COO]- 406.09658 203.3
[M+Na-2H]- 368.05740 178.2
[M]+ 347.08218 178.8
[M]- 347.08328 178.8
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.