CID 166743

C.i. reactive violet 4

Structural Information

Molecular Formula
C20H19N3O15S4
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=C(C=CC(=C3)S(=O)(=O)CCOS(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C20H19N3O15S4/c1-10(24)21-15-9-13(40(29,30)31)6-11-7-17(41(32,33)34)19(20(26)18(11)15)23-22-14-8-12(2-3-16(14)25)39(27,28)5-4-38-42(35,36)37/h2-3,6-9,25-26H,4-5H2,1H3,(H,21,24)(H,29,30,31)(H,32,33,34)(H,35,36,37)
InChIKey
JUUMGKQZVWHRAS-UHFFFAOYSA-N
Compound name
5-acetamido-4-hydroxy-3-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

60
Patents

668.9699 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.97718 219.9
[M+Na]+ 691.95912 226.3
[M+NH4]+ 687.00372 223.3
[M+K]+ 707.93306 224.5
[M-H]- 667.96262 216.9
[M+Na-2H]- 689.94457 245.0
[M]+ 668.96935 221.3
[M]- 668.97045 221.3
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