CID 1338757

C.i. acid blue 127

Structural Information

Molecular Formula
C19H24N2O5S
SMILES
CC1=CC=C(C=C1)CNC(=O)CN(C2=C(C=CC(=C2)OC)OC)S(=O)(=O)C
InChI
InChI=1S/C19H24N2O5S/c1-14-5-7-15(8-6-14)12-20-19(22)13-21(27(4,23)24)17-11-16(25-2)9-10-18(17)26-3/h5-11H,12-13H2,1-4H3,(H,20,22)
InChIKey
HUJVUMPYHGYXDS-UHFFFAOYSA-N
Compound name
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

208
Patents

392.1406 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.14788 190.9
[M+Na]+ 415.12982 200.7
[M+NH4]+ 410.17442 196.0
[M+K]+ 431.10376 194.3
[M-H]- 391.13332 193.7
[M+Na-2H]- 413.11527 196.9
[M]+ 392.14005 193.4
[M]- 392.14115 193.4
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