CID 389643

Nsc685985

Structural Information

Molecular Formula
C15H13BrClNO4
SMILES
COC(=O)C1=C(C=C(C=C1)NCC2=C(C=CC(=C2Br)O)O)Cl
InChI
InChI=1S/C15H13BrClNO4/c1-22-15(21)9-3-2-8(6-11(9)17)18-7-10-12(19)4-5-13(20)14(10)16/h2-6,18-20H,7H2,1H3
InChIKey
KTAXLDMUDOECBY-UHFFFAOYSA-N
Compound name
methyl 4-[(2-bromo-3,6-dihydroxyphenyl)methylamino]-2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

384.97165 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.97893 174.3
[M+Na]+ 407.96087 186.0
[M-H]- 383.96437 181.5
[M+NH4]+ 403.00547 189.5
[M+K]+ 423.93481 172.4
[M+H-H2O]+ 367.96891 173.4
[M+HCOO]- 429.96985 189.3
[M+CH3COO]- 443.98550 211.1
[M+Na-2H]- 405.94632 177.1
[M]+ 384.97110 196.0
[M]- 384.97220 196.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.