CID 80349

4-nitrophenyl sulfate

Structural Information

Molecular Formula
C6H5NO6S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OS(=O)(=O)O
InChI
InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)
InChIKey
JBGHTSSFSSUKLR-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

84
References

522
Patents

218.98376 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.991036 138.1
[M+Na]+ 241.972978 145.8
[M-H]- 217.976484 141.1
[M+NH4]+ 237.017583 155.0
[M+K]+ 257.946918 139.9
[M+H-H2O]+ 201.981020 137.0
[M+HCOO]- 263.981961 157.4
[M+CH3COO]- 277.997611 172.4
[M+Na-2H]- 239.958426 146.3
[M]+ 218.98321142 139.4
[M]- 218.98430858 139.4
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