CID 165482872

En300-1129184

Structural Information

Molecular Formula
C13H13BrO3
SMILES
C1CC1C2C(CC3=C(O2)C=C(C=C3)Br)C(=O)O
InChI
InChI=1S/C13H13BrO3/c14-9-4-3-8-5-10(13(15)16)12(7-1-2-7)17-11(8)6-9/h3-4,6-7,10,12H,1-2,5H2,(H,15,16)
InChIKey
KHSSIMIQUWZDID-UHFFFAOYSA-N
Compound name
7-bromo-2-cyclopropyl-3,4-dihydro-2H-chromene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.00482 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.01210 158.9
[M+Na]+ 318.99404 170.8
[M-H]- 294.99754 168.7
[M+NH4]+ 314.03864 172.7
[M+K]+ 334.96798 160.3
[M+H-H2O]+ 279.00208 158.3
[M+HCOO]- 341.00302 174.5
[M+CH3COO]- 355.01867 199.4
[M+Na-2H]- 316.97949 164.4
[M]+ 296.00427 178.0
[M]- 296.00537 178.0
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.