CID 94891

2-nitrophenyl 4-methylbenzenesulfonate

Structural Information

Molecular Formula
C13H11NO5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C13H11NO5S/c1-10-6-8-11(9-7-10)20(17,18)19-13-5-3-2-4-12(13)14(15)16/h2-9H,1H3
InChIKey
QTBPIGIEYBYSPR-UHFFFAOYSA-N
Compound name
(2-nitrophenyl) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

80
Patents

293.0358 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.04308 161.8
[M+Na]+ 316.02502 169.1
[M-H]- 292.02852 169.1
[M+NH4]+ 311.06962 176.3
[M+K]+ 331.99896 161.6
[M+H-H2O]+ 276.03306 158.8
[M+HCOO]- 338.03400 181.6
[M+CH3COO]- 352.04965 191.2
[M+Na-2H]- 314.01047 168.7
[M]+ 293.03525 163.8
[M]- 293.03635 163.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe