CID 51061066

Methyl 4-(2-(((3-bromobenzoyl)amino)acetyl)carbohydrazonoyl)benzoate

Structural Information

Molecular Formula
C18H16BrN3O4
SMILES
COC(=O)C1=CC=C(C=C1)/C=N/NC(=O)CNC(=O)C2=CC(=CC=C2)Br
InChI
InChI=1S/C18H16BrN3O4/c1-26-18(25)13-7-5-12(6-8-13)10-21-22-16(23)11-20-17(24)14-3-2-4-15(19)9-14/h2-10H,11H2,1H3,(H,20,24)(H,22,23)/b21-10+
InChIKey
KHTBAYJLQQUNGP-UFFVCSGVSA-N
Compound name
methyl 4-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.0324 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.03968 185.9
[M+Na]+ 440.02162 192.5
[M-H]- 416.02512 195.3
[M+NH4]+ 435.06622 198.8
[M+K]+ 455.99556 181.4
[M+H-H2O]+ 400.02966 181.2
[M+HCOO]- 462.03060 208.8
[M+CH3COO]- 476.04625 226.5
[M+Na-2H]- 438.00707 189.3
[M]+ 417.03185 205.4
[M]- 417.03295 205.4
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.