CID 75615

2-[(4-aminophenyl)sulfonyl]ethyl hydrogen sulfate

Structural Information

Molecular Formula
C8H11NO6S2
SMILES
C1=CC(=CC=C1N)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C8H11NO6S2/c9-7-1-3-8(4-2-7)16(10,11)6-5-15-17(12,13)14/h1-4H,5-6,9H2,(H,12,13,14)
InChIKey
IALORYHODRVWKZ-UHFFFAOYSA-N
Compound name
2-(4-aminophenyl)sulfonylethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1019
Patents

281.00278 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.01006 157.7
[M+Na]+ 303.99200 165.0
[M-H]- 279.99550 158.9
[M+NH4]+ 299.03660 172.1
[M+K]+ 319.96594 160.5
[M+H-H2O]+ 264.00004 151.5
[M+HCOO]- 326.00098 169.0
[M+CH3COO]- 340.01663 190.1
[M+Na-2H]- 301.97745 162.0
[M]+ 281.00223 161.0
[M]- 281.00333 161.0
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