CID 4616894

3,7-diamino-2,8-dimethyldibenzothiophene sulfone (contains 2,6-dimethyl isomer)

Structural Information

Molecular Formula
C14H14N2O2S
SMILES
CC1=CC2=C(C=C1N)S(=O)(=O)C3=C2C=C(C(=C3)N)C
InChI
InChI=1S/C14H14N2O2S/c1-7-3-9-10-4-8(2)12(16)6-14(10)19(17,18)13(9)5-11(7)15/h3-6H,15-16H2,1-2H3
InChIKey
OJSPYCPPVCMEBS-UHFFFAOYSA-N
Compound name
2,8-dimethyl-5,5-dioxodibenzothiophene-3,7-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1211
Patents

274.0776 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.08488 156.8
[M+Na]+ 297.06682 169.9
[M-H]- 273.07032 163.0
[M+NH4]+ 292.11142 179.6
[M+K]+ 313.04076 164.1
[M+H-H2O]+ 257.07486 152.3
[M+HCOO]- 319.07580 176.2
[M+CH3COO]- 333.09145 170.6
[M+Na-2H]- 295.05227 160.3
[M]+ 274.07705 160.4
[M]- 274.07815 160.4
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