CID 21123744

12777-30-9

Structural Information

Molecular Formula
C25H18Cl2N8O6S
SMILES
CC1=C(C(=CC=C1)Cl)N2C(=O)C(C(=N2)C)N=NC3=C(C=CC(=C3)NC(=O)C4=CC5=C(C=C4)N=C(N=[N+]5[O-])Cl)S(=O)(=O)O
InChI
InChI=1S/C25H18Cl2N8O6S/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/h3-11,21H,1-2H3,(H,28,36)(H,39,40,41)
InChIKey
JNTHDPRRKMJTTP-UHFFFAOYSA-N
Compound name
2-[[1-(2-chloro-6-methylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(3-chloro-1-oxido-1,2,4-benzotriazin-1-ium-7-carbonyl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

628.0447 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.05198 242.0
[M+Na]+ 651.03392 248.9
[M-H]- 627.03742 250.3
[M+NH4]+ 646.07852 239.6
[M+K]+ 667.00786 238.1
[M+H-H2O]+ 611.04196 235.1
[M+HCOO]- 673.04290 244.8
[M+CH3COO]- 687.05855 256.1
[M+Na-2H]- 649.01937 246.4
[M]+ 628.04415 247.4
[M]- 628.04525 247.4
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.