CID 5467038

Nsc647099

Structural Information

Molecular Formula
C28H36ClN6O3
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)/C(=N/NC(=O)C[N+](C)(C)C)/CC2=NC3=C(C=C(C=C3)Cl)NC2=O
InChI
InChI=1S/C28H35ClN6O3/c1-16(2)19-9-8-10-20(17(3)4)26(19)32-28(38)24(33-34-25(36)15-35(5,6)7)14-23-27(37)31-22-13-18(29)11-12-21(22)30-23/h8-13,16-17H,14-15H2,1-7H3,(H2-,31,32,34,36,37,38)/p+1
InChIKey
ASMLNVODHCXAKV-UHFFFAOYSA-O
Compound name
[2-[(2E)-2-[3-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-[2,6-di(propan-2-yl)anilino]-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.2537 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.26098 230.0
[M+Na]+ 562.24292 232.7
[M-H]- 538.24642 235.8
[M+NH4]+ 557.28752 233.7
[M+K]+ 578.21686 222.7
[M+H-H2O]+ 522.25096 222.7
[M+HCOO]- 584.25190 241.9
[M+CH3COO]- 598.26755 256.3
[M+Na-2H]- 560.22837 231.9
[M]+ 539.25315 233.1
[M]- 539.25425 233.1
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.