CID 9578828

Nsc630335

Structural Information

Molecular Formula
C24H26ClN6O5
SMILES
CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)C/C(=N/NC(=O)C[N+](C)(C)C)/C(=O)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C24H25ClN6O5/c1-15-23(30(36)20-8-6-5-7-19(20)29(15)35)21(32)13-18(27-28-22(33)14-31(2,3)4)24(34)26-17-11-9-16(25)10-12-17/h5-12H,13-14H2,1-4H3,(H-,26,28,33,34)/p+1
InChIKey
JYQDOWHAACLCKE-UHFFFAOYSA-O
Compound name
[2-[(2Z)-2-[1-(4-chloroanilino)-4-(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

513.16534 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.17262 217.8
[M+Na]+ 536.15456 220.5
[M-H]- 512.15806 223.5
[M+NH4]+ 531.19916 221.3
[M+K]+ 552.12850 206.6
[M+H-H2O]+ 496.16260 214.7
[M+HCOO]- 558.16354 232.1
[M+CH3COO]- 572.17919 238.1
[M+Na-2H]- 534.14001 225.6
[M]+ 513.16479 219.0
[M]- 513.16589 219.0
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.