CID 6334807

Nsc647112

Structural Information

Molecular Formula
C23H24ClN4O5
SMILES
C[N+](C)(C)CC(=O)N/N=C(\CC1=CC(=O)OC2=C1C=CC(=C2)O)/C(=O)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H23ClN4O5/c1-28(2,3)13-21(30)27-26-19(23(32)25-16-6-4-15(24)5-7-16)10-14-11-22(31)33-20-12-17(29)8-9-18(14)20/h4-9,11-12H,10,13H2,1-3H3,(H2-,25,27,29,30,31,32)/p+1
InChIKey
DURDJQUMKKROLK-UHFFFAOYSA-O
Compound name
[2-[(2E)-2-[1-(4-chloroanilino)-3-(7-hydroxy-2-oxochromen-4-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.14352 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.15080 211.2
[M+Na]+ 494.13274 215.7
[M-H]- 470.13624 220.5
[M+NH4]+ 489.17734 218.7
[M+K]+ 510.10668 207.7
[M+H-H2O]+ 454.14078 204.9
[M+HCOO]- 516.14172 228.6
[M+CH3COO]- 530.15737 238.8
[M+Na-2H]- 492.11819 217.9
[M]+ 471.14297 215.7
[M]- 471.14407 215.7
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.