CID 114432

Reactive orange 14

Structural Information

Molecular Formula
C19H12Cl2N8O9S2
SMILES
C1=CC(=CC=C1N2C(=O)C(C(=N2)C(=O)O)N=NC3=C(C=C(C=C3)NC4=NC(=NC(=N4)Cl)Cl)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C19H12Cl2N8O9S2/c20-17-23-18(21)25-19(24-17)22-8-1-6-11(12(7-8)40(36,37)38)26-27-13-14(16(31)32)28-29(15(13)30)9-2-4-10(5-3-9)39(33,34)35/h1-7,13H,(H,31,32)(H,33,34,35)(H,36,37,38)(H,22,23,24,25)
InChIKey
IHRFTCGTRALYFG-UHFFFAOYSA-N
Compound name
4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

63
Patents

629.9546 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.96188 228.9
[M+Na]+ 652.94382 238.2
[M+NH4]+ 647.98842 228.1
[M+K]+ 668.91776 235.9
[M-H]- 628.94732 229.6
[M+Na-2H]- 650.92927 234.2
[M]+ 629.95405 231.0
[M]- 629.95515 231.0
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