CID 9574370

Nsc641423

Structural Information

Molecular Formula
C21H19Cl2N5O7S
SMILES
CC1=CC(=C(C=C1Cl)S(=O)(=O)O)NC(=O)/C(=N/N)/C(CC2=NC3=C(C=C(C=C3)Cl)NC2=O)C(=O)OC
InChI
InChI=1S/C21H19Cl2N5O7S/c1-9-5-15(17(8-12(9)23)36(32,33)34)27-20(30)18(28-24)11(21(31)35-2)7-16-19(29)26-14-6-10(22)3-4-13(14)25-16/h3-6,8,11H,7,24H2,1-2H3,(H,26,29)(H,27,30)(H,32,33,34)/b28-18+
InChIKey
ZHOJXKTUXQOCGC-MTDXEUNCSA-N
Compound name
5-chloro-2-[[(2E)-3-[(6-chloro-3-oxo-4H-quinoxalin-2-yl)methyl]-2-hydrazinylidene-4-methoxy-4-oxobutanoyl]amino]-4-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.0382 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.04548 214.1
[M+Na]+ 578.02742 220.3
[M-H]- 554.03092 217.8
[M+NH4]+ 573.07202 217.1
[M+K]+ 594.00136 216.0
[M+H-H2O]+ 538.03546 207.8
[M+HCOO]- 600.03640 216.9
[M+CH3COO]- 614.05205 250.5
[M+Na-2H]- 576.01287 215.2
[M]+ 555.03765 221.7
[M]- 555.03875 221.7
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.