CID 217689

39479-66-8

Structural Information

Molecular Formula
C17H11BrClNO2
SMILES
C1=CC=C2C(=C1)C(=CC(=C2NC3=CC=CC=C3C(=O)O)Cl)Br
InChI
InChI=1S/C17H11BrClNO2/c18-13-9-14(19)16(11-6-2-1-5-10(11)13)20-15-8-4-3-7-12(15)17(21)22/h1-9,20H,(H,21,22)
InChIKey
PJZOJQAGNMOPBY-UHFFFAOYSA-N
Compound name
2-[(4-bromo-2-chloronaphthalen-1-yl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

374.96616 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.97344 175.3
[M+Na]+ 397.95538 187.3
[M-H]- 373.95888 184.1
[M+NH4]+ 392.99998 192.1
[M+K]+ 413.92932 172.9
[M+H-H2O]+ 357.96342 174.5
[M+HCOO]- 419.96436 190.4
[M+CH3COO]- 433.98001 188.2
[M+Na-2H]- 395.94083 180.9
[M]+ 374.96561 195.4
[M]- 374.96671 195.4
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

patents stripe