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
1
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]+ 204.03250 138.7
[M+Na]+ 226.01444 147.1
[M-H]- 202.01794 141.0
[M+NH4]+ 221.05904 157.0
[M+K]+ 241.98838 144.3
[M+H-H2O]+ 186.02248 133.1
[M+HCOO]- 248.02342 157.1
[M+CH3COO]- 262.03907 178.9
[M+Na-2H]- 223.99989 143.8
[M]+ 203.02467 140.5
[M]- 203.02577 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.