CID 562663

69628-96-2

Structural Information

Molecular Formula
C15H15NO5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C15H15NO5S/c1-12-6-8-14(9-7-12)22(19,20)21-11-10-13-4-2-3-5-15(13)16(17)18/h2-9H,10-11H2,1H3
InChIKey
FBLDLJMRGSZGCD-UHFFFAOYSA-N
Compound name
2-(2-nitrophenyl)ethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

321.0671 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.074376 171.1
[M+Na]+ 344.056318 177.5
[M-H]- 320.059824 178.0
[M+NH4]+ 339.100923 184.5
[M+K]+ 360.030258 169.6
[M+H-H2O]+ 304.064360 167.7
[M+HCOO]- 366.065301 190.2
[M+CH3COO]- 380.080951 197.2
[M+Na-2H]- 342.041766 177.1
[M]+ 321.06655142 173.8
[M]- 321.06764858 173.8
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