CID 116984

2-anilino-5-bromoterephthalic acid

Structural Information

Molecular Formula
C14H10BrNO4
SMILES
C1=CC=C(C=C1)NC2=C(C=C(C(=C2)C(=O)O)Br)C(=O)O
InChI
InChI=1S/C14H10BrNO4/c15-11-6-10(14(19)20)12(7-9(11)13(17)18)16-8-4-2-1-3-5-8/h1-7,16H,(H,17,18)(H,19,20)
InChIKey
XEXVUFBWMIYKRM-UHFFFAOYSA-N
Compound name
2-anilino-5-bromoterephthalic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

334.9793 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.98658 164.6
[M+Na]+ 357.96852 173.9
[M-H]- 333.97202 171.3
[M+NH4]+ 353.01312 179.8
[M+K]+ 373.94246 162.0
[M+H-H2O]+ 317.97656 162.8
[M+HCOO]- 379.97750 183.3
[M+CH3COO]- 393.99315 203.3
[M+Na-2H]- 355.95397 168.3
[M]+ 334.97875 181.8
[M]- 334.97985 181.8
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