CID 6913176

Disufenton

Structural Information

Molecular Formula
C11H15NO7S2
SMILES
CC(C)(C)/[N+](=C/C1=C(C=C(C=C1)S(=O)(=O)O)S(=O)(=O)O)/[O-]
InChI
InChI=1S/C11H15NO7S2/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19)/b12-7-
InChIKey
OVTCHWSLKGENKP-GHXNOFRVSA-N
Compound name
N-tert-butyl-1-(2,4-disulfophenyl)methanimine oxide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

114
References

1014
Patents

337.029 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.03628 169.3
[M+Na]+ 360.01822 174.6
[M-H]- 336.02172 169.8
[M+NH4]+ 355.06282 180.6
[M+K]+ 375.99216 165.6
[M+H-H2O]+ 320.02626 168.0
[M+HCOO]- 382.02720 177.3
[M+CH3COO]- 396.04285 190.5
[M+Na-2H]- 358.00367 176.8
[M]+ 337.02845 169.4
[M]- 337.02955 169.4
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