CID 389737

Nsc686334

Structural Information

Molecular Formula
C15H11BrClNO4
SMILES
COC(=O)C1=C(C=C(C=C1)NCC2=C(C(=O)C=CC2=O)Br)Cl
InChI
InChI=1S/C15H11BrClNO4/c1-22-15(21)9-3-2-8(6-11(9)17)18-7-10-12(19)4-5-13(20)14(10)16/h2-6,18H,7H2,1H3
InChIKey
NCTUOWCNQBZFKG-UHFFFAOYSA-N
Compound name
methyl 4-[(2-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)methylamino]-2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

382.956 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.96328 172.0
[M+Na]+ 405.94522 184.3
[M-H]- 381.94872 181.5
[M+NH4]+ 400.98982 188.4
[M+K]+ 421.91916 171.3
[M+H-H2O]+ 365.95326 170.9
[M+HCOO]- 427.95420 188.8
[M+CH3COO]- 441.96985 214.3
[M+Na-2H]- 403.93067 175.0
[M]+ 382.95545 194.5
[M]- 382.95655 194.5
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

patents stripe