CID 306178

101937-42-2

Structural Information

Molecular Formula
C14H16BrNO3
SMILES
C1CCC(C(C1)C(=O)NC2=CC=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C14H16BrNO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h5-8,11-12H,1-4H2,(H,16,17)(H,18,19)
InChIKey
DHUJMLNQJBLMFX-UHFFFAOYSA-N
Compound name
2-[(4-bromophenyl)carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

325.03137 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.03865 167.1
[M+Na]+ 348.02059 173.6
[M-H]- 324.02409 173.8
[M+NH4]+ 343.06519 183.2
[M+K]+ 363.99453 162.3
[M+H-H2O]+ 308.02863 165.5
[M+HCOO]- 370.02957 183.1
[M+CH3COO]- 384.04522 202.6
[M+Na-2H]- 346.00604 169.1
[M]+ 325.03082 180.4
[M]- 325.03192 180.4
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

patents stripe