CID 3055056

4-(((4-bromo-1,3-benzodioxol-5-yl)methylene)amino)benzoic acid

Structural Information

Molecular Formula
C15H10BrNO4
SMILES
C1OC2=C(O1)C(=C(C=C2)C=NC3=CC=C(C=C3)C(=O)O)Br
InChI
InChI=1S/C15H10BrNO4/c16-13-10(3-6-12-14(13)21-8-20-12)7-17-11-4-1-9(2-5-11)15(18)19/h1-7H,8H2,(H,18,19)
InChIKey
WPMCEKLOTFMYHB-UHFFFAOYSA-N
Compound name
4-[(4-bromo-1,3-benzodioxol-5-yl)methylideneamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.9793 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.98658 172.8
[M+Na]+ 369.96852 183.6
[M-H]- 345.97202 184.1
[M+NH4]+ 365.01312 189.4
[M+K]+ 385.94246 174.7
[M+H-H2O]+ 329.97656 171.9
[M+HCOO]- 391.97750 192.5
[M+CH3COO]- 405.99315 207.4
[M+Na-2H]- 367.95397 178.7
[M]+ 346.97875 193.9
[M]- 346.97985 193.9
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

No patent data available for this compound.