CID 5466749

Nsc642578

Structural Information

Molecular Formula
C20H16ClN3O5
SMILES
COC(=O)C1=C/C(=N/NC(=O)CC(=O)NC2=CC=CC=C2Cl)/C3=CC=CC=C3O1
InChI
InChI=1S/C20H16ClN3O5/c1-28-20(27)17-10-15(12-6-2-5-9-16(12)29-17)23-24-19(26)11-18(25)22-14-8-4-3-7-13(14)21/h2-10H,11H2,1H3,(H,22,25)(H,24,26)/b23-15-
InChIKey
NDSWYZKHRJWUAF-HAHDFKILSA-N
Compound name
methyl (4Z)-4-[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]chromene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.07785 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.08513 195.1
[M+Na]+ 436.06707 201.6
[M-H]- 412.07057 204.6
[M+NH4]+ 431.11167 205.3
[M+K]+ 452.04101 198.9
[M+H-H2O]+ 396.07511 186.1
[M+HCOO]- 458.07605 214.9
[M+CH3COO]- 472.09170 230.6
[M+Na-2H]- 434.05252 199.7
[M]+ 413.07730 201.2
[M]- 413.07840 201.2
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.