CID 9633918

4-(2-((1-naphthylamino)(oxo)acetyl)carbohydrazonoyl)phenyl 3-methylbenzoate

Structural Information

Molecular Formula
C27H21N3O4
SMILES
CC1=CC(=CC=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)C(=O)NC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C27H21N3O4/c1-18-6-4-9-21(16-18)27(33)34-22-14-12-19(13-15-22)17-28-30-26(32)25(31)29-24-11-5-8-20-7-2-3-10-23(20)24/h2-17H,1H3,(H,29,31)(H,30,32)/b28-17+
InChIKey
FJNNPAJYPVNHEU-OGLMXYFKSA-N
Compound name
[4-[(E)-[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.1532 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.160476 207.9
[M+Na]+ 474.142418 211.4
[M-H]- 450.145924 218.8
[M+NH4]+ 469.187023 215.9
[M+K]+ 490.116358 207.1
[M+H-H2O]+ 434.150460 196.0
[M+HCOO]- 496.151401 231.3
[M+CH3COO]- 510.167051 240.5
[M+Na-2H]- 472.127866 211.3
[M]+ 451.15265142 208.7
[M]- 451.15374858 208.7
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.