CID 54460935

Ns00116880

Structural Information

Molecular Formula
C7H9NO4S
SMILES
C1=CC=C(C(=C1)COS(=O)(=O)O)N
InChI
InChI=1S/C7H9NO4S/c8-7-4-2-1-3-6(7)5-12-13(9,10)11/h1-4H,5,8H2,(H,9,10,11)
InChIKey
XBOBNEOJIDFIIU-UHFFFAOYSA-N
Compound name
(2-aminophenyl)methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

203.02522 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.032496 138.7
[M+Na]+ 226.014438 147.1
[M-H]- 202.017944 141.0
[M+NH4]+ 221.059043 157.0
[M+K]+ 241.988378 144.3
[M+H-H2O]+ 186.022480 133.1
[M+HCOO]- 248.023421 157.1
[M+CH3COO]- 262.039071 178.9
[M+Na-2H]- 223.999886 143.8
[M]+ 203.02467142 140.5
[M]- 203.02576858 140.5
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

No patent data available for this compound.