CID 19660572

4-(2-(oxo(4-toluidino)acetyl)carbohydrazonoyl)phenyl 4-methylbenzoate

Structural Information

Molecular Formula
C24H21N3O4
SMILES
CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)C(=O)NC3=CC=C(C=C3)C
InChI
InChI=1S/C24H21N3O4/c1-16-3-9-19(10-4-16)24(30)31-21-13-7-18(8-14-21)15-25-27-23(29)22(28)26-20-11-5-17(2)6-12-20/h3-15H,1-2H3,(H,26,28)(H,27,29)/b25-15+
InChIKey
JBCLXXIFXLYUOT-MFKUBSTISA-N
Compound name
[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.1532 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.160476 200.6
[M+Na]+ 438.142418 204.4
[M-H]- 414.145924 211.2
[M+NH4]+ 433.187023 209.7
[M+K]+ 454.116358 201.0
[M+H-H2O]+ 398.150460 189.4
[M+HCOO]- 460.151401 225.7
[M+CH3COO]- 474.167051 233.8
[M+Na-2H]- 436.127866 202.1
[M]+ 415.15265142 201.8
[M]- 415.15374858 201.8
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.