CID 135596578

Sodium 4-(((3-chloro-1,2,4-benzotriazin-7-yl)carbonyl)amino)-2-((1-(6-chloro-o-tolyl)-4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-4-yl)azo)benzenesulphonate n4-oxide

Structural Information

Molecular Formula
C25H19Cl2N8O6S
SMILES
CC1=C(C(=CC=C1)Cl)N2C(=O)C(C(=N2)C)NNC3=C(C=CC(=C3)N=C(C4=CC5=C(C=C4)N=C(N=[N+]5[O-])Cl)[O-])S(=O)(=O)O
InChI
InChI=1S/C25H20Cl2N8O6S/c1-12-4-3-5-16(26)22(12)34-24(37)21(13(2)32-34)31-30-18-11-15(7-9-20(18)42(39,40)41)28-23(36)14-6-8-17-19(10-14)35(38)33-25(27)29-17/h3-11,21,30-31H,1-2H3,(H,28,36)(H,39,40,41)/p-1
InChIKey
NJGBEPKQAQGTIE-UHFFFAOYSA-M
Compound name
3-chloro-N-[3-[2-[1-(2-chloro-6-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]hydrazinyl]-4-sulfophenyl]-1-oxido-1,2,4-benzotriazin-1-ium-7-carboximidate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

629.05255 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.05983 236.8
[M+Na]+ 652.04177 250.9
[M+NH4]+ 647.08637 238.6
[M+K]+ 668.01571 248.5
[M-H]- 628.04527 241.7
[M+Na-2H]- 650.02722 242.0
[M]+ 629.05200 240.4
[M]- 629.05310 240.4
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.