CID 6091014

Nsc630341

Structural Information

Molecular Formula
C25H27Cl2N6O6
SMILES
CC1=C([N+](=O)C2=C(N1[O-])C=CC(=C2)OC)C(=O)C/C(=N\NC(=O)C[N+](C)(C)C)/C(=O)NC3=C(C=CC(=C3)Cl)Cl
InChI
InChI=1S/C25H26Cl2N6O6/c1-14-24(32(38)21-11-16(39-5)7-9-20(21)31(14)37)22(34)12-19(29-30-23(35)13-33(2,3)4)25(36)28-18-10-15(26)6-8-17(18)27/h6-11H,12-13H2,1-5H3,(H-,28,30,35,36)/p+1
InChIKey
WJJZRVULKILGEN-UHFFFAOYSA-O
Compound name
[2-[(2E)-2-[1-(2,5-dichloroanilino)-4-(7-methoxy-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-1,4-dioxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.1369 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.14418 231.5
[M+Na]+ 600.12612 234.8
[M-H]- 576.12962 236.7
[M+NH4]+ 595.17072 233.4
[M+K]+ 616.10006 221.6
[M+H-H2O]+ 560.13416 229.3
[M+HCOO]- 622.13510 240.7
[M+CH3COO]- 636.15075 248.7
[M+Na-2H]- 598.11157 237.0
[M]+ 577.13635 236.5
[M]- 577.13745 236.5
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.