CID 88978

21635-69-8

Structural Information

Molecular Formula
C10H15NO7S2
SMILES
CC1=CC(=C(C=C1S(=O)(=O)CCOS(=O)(=O)O)OC)N
InChI
InChI=1S/C10H15NO7S2/c1-7-5-8(11)9(17-2)6-10(7)19(12,13)4-3-18-20(14,15)16/h5-6H,3-4,11H2,1-2H3,(H,14,15,16)
InChIKey
MRILAYPKVVWTRG-UHFFFAOYSA-N
Compound name
2-(4-amino-5-methoxy-2-methylphenyl)sulfonylethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

142
Patents

325.029 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.03628 167.6
[M+Na]+ 348.01822 174.9
[M-H]- 324.02172 168.9
[M+NH4]+ 343.06282 180.5
[M+K]+ 363.99216 170.8
[M+H-H2O]+ 308.02626 161.1
[M+HCOO]- 370.02720 178.2
[M+CH3COO]- 384.04285 200.8
[M+Na-2H]- 346.00367 170.4
[M]+ 325.02845 173.6
[M]- 325.02955 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe