CID 146155456

2,2-dibromo-3-phenylbicyclo[1.1.1]pentane-1-carboxylic acid

Structural Information

Molecular Formula
C12H10Br2O2
SMILES
C1C2(CC1(C2(Br)Br)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C12H10Br2O2/c13-12(14)10(8-4-2-1-3-5-8)6-11(12,7-10)9(15)16/h1-5H,6-7H2,(H,15,16)
InChIKey
OEJQENGJRKPRFQ-UHFFFAOYSA-N
Compound name
2,2-dibromo-3-phenylbicyclo[1.1.1]pentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.90475 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.91203 135.4
[M+Na]+ 366.89397 142.4
[M-H]- 342.89747 142.3
[M+NH4]+ 361.93857 143.1
[M+K]+ 382.86791 136.9
[M+H-H2O]+ 326.90201 136.6
[M+HCOO]- 388.90295 144.1
[M+CH3COO]- 402.91860 226.0
[M+Na-2H]- 364.87942 144.5
[M]+ 343.90420 179.4
[M]- 343.90530 179.4
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.