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 238.8
[M+Na]+ 652.04177 242.9
[M-H]- 628.04527 244.0
[M+NH4]+ 647.08637 234.7
[M+K]+ 668.01571 232.2
[M+H-H2O]+ 612.04981 234.0
[M+HCOO]- 674.05075 239.2
[M+CH3COO]- 688.06640 252.0
[M+Na-2H]- 650.02722 243.0
[M]+ 629.05200 239.8
[M]- 629.05310 239.8
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.