CID 20519

Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester)

Structural Information

Molecular Formula
C14H13NO5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H13NO5S/c1-11-2-8-14(9-3-11)21(18,19)20-10-12-4-6-13(7-5-12)15(16)17/h2-9H,10H2,1H3
InChIKey
QXTKWWMLNUQOLB-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2093
Patents

307.05145 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.05873 166.4
[M+Na]+ 330.04067 173.3
[M-H]- 306.04417 173.5
[M+NH4]+ 325.08527 180.4
[M+K]+ 346.01461 165.6
[M+H-H2O]+ 290.04871 163.2
[M+HCOO]- 352.04965 185.9
[M+CH3COO]- 366.06530 194.2
[M+Na-2H]- 328.02612 172.9
[M]+ 307.05090 168.8
[M]- 307.05200 168.8
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