CID 5467043

Nsc647114

Structural Information

Molecular Formula
C23H22ClF3N7O5
SMILES
C[N+](C)(C)CC(=O)N/N=C(\CC1=NC2=C(C=C(C=C2)[N+](=O)[O-])NC1=O)/C(=O)NC3=C(C=CC(=C3)C(F)(F)F)Cl
InChI
InChI=1S/C23H21ClF3N7O5/c1-34(2,3)11-20(35)32-31-19(22(37)29-16-8-12(23(25,26)27)4-6-14(16)24)10-18-21(36)30-17-9-13(33(38)39)5-7-15(17)28-18/h4-9H,10-11H2,1-3H3,(H2-,29,30,32,35,36,37)/p+1
InChIKey
MFZFZRKUPBQXCF-UHFFFAOYSA-O
Compound name
[2-[(2E)-2-[1-[2-chloro-5-(trifluoromethyl)anilino]-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.1323 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.13958 218.7
[M+Na]+ 591.12152 221.6
[M-H]- 567.12502 221.0
[M+NH4]+ 586.16612 219.9
[M+K]+ 607.09546 207.7
[M+H-H2O]+ 551.12956 213.7
[M+HCOO]- 613.13050 230.0
[M+CH3COO]- 627.14615 247.1
[M+Na-2H]- 589.10697 228.8
[M]+ 568.13175 215.5
[M]- 568.13285 215.5
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.