CID 4689438

3,4,5,6-tetrabromophthalanilic acid

Structural Information

Molecular Formula
C14H7Br4NO3
SMILES
C1=CC=C(C=C1)NC(=O)C2=C(C(=C(C(=C2Br)Br)Br)Br)C(=O)O
InChI
InChI=1S/C14H7Br4NO3/c15-9-7(13(20)19-6-4-2-1-3-5-6)8(14(21)22)10(16)12(18)11(9)17/h1-5H,(H,19,20)(H,21,22)
InChIKey
BGJNDGKDEFEHGF-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrabromo-6-(phenylcarbamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

552.71594 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.72322 168.4
[M+Na]+ 575.70516 172.7
[M-H]- 551.70866 172.5
[M+NH4]+ 570.74976 176.1
[M+K]+ 591.67910 159.7
[M+H-H2O]+ 535.71320 184.8
[M+HCOO]- 597.71414 172.8
[M+CH3COO]- 611.72979 242.5
[M+Na-2H]- 573.69061 168.2
[M]+ 552.71539 206.1
[M]- 552.71649 206.1
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