CID 116034

40136-83-2

Structural Information

Molecular Formula
C19H25N3O6S2
SMILES
CC1=C(C=CC(=C1)N(CCOS(=O)(=O)C)CCOS(=O)(=O)C)N=NC2=CC=CC=C2
InChI
InChI=1S/C19H25N3O6S2/c1-16-15-18(9-10-19(16)21-20-17-7-5-4-6-8-17)22(11-13-27-29(2,23)24)12-14-28-30(3,25)26/h4-10,15H,11-14H2,1-3H3
InChIKey
OUQFJJMINLXBAE-UHFFFAOYSA-N
Compound name
2-[3-methyl-N-(2-methylsulfonyloxyethyl)-4-phenyldiazenylanilino]ethyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.11847 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.12575 206.1
[M+Na]+ 478.10769 210.6
[M-H]- 454.11119 215.1
[M+NH4]+ 473.15229 215.5
[M+K]+ 494.08163 207.4
[M+H-H2O]+ 438.11573 195.7
[M+HCOO]- 500.11667 222.8
[M+CH3COO]- 514.13232 238.6
[M+Na-2H]- 476.09314 211.3
[M]+ 455.11792 216.1
[M]- 455.11902 216.1
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

No patent data available for this compound.