CID 367952

Nsc638157

Structural Information

Molecular Formula
C10H7BrO4
SMILES
C1=CC(=CC=C1C=C(C(=O)O)C(=O)O)Br
InChI
InChI=1S/C10H7BrO4/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-5H,(H,12,13)(H,14,15)
InChIKey
VVHQUKVYERZKIX-UHFFFAOYSA-N
Compound name
2-[(4-bromophenyl)methylidene]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

269.95276 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.96004 148.6
[M+Na]+ 292.94198 158.3
[M-H]- 268.94548 152.2
[M+NH4]+ 287.98658 166.8
[M+K]+ 308.91592 147.0
[M+H-H2O]+ 252.95002 148.5
[M+HCOO]- 314.95096 165.8
[M+CH3COO]- 328.96661 188.1
[M+Na-2H]- 290.92743 151.9
[M]+ 269.95221 165.6
[M]- 269.95331 165.6
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