CID 154699667

Ns00117414

Structural Information

Molecular Formula
C12H14ClNO2
SMILES
CC1CN(CCC2=C1C=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C12H14ClNO2/c1-8-7-14(12(15)16)5-4-9-2-3-10(13)6-11(8)9/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)
InChIKey
IBYCTQTUVCNSJC-UHFFFAOYSA-N
Compound name
7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.0713 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.07858 146.1
[M+Na]+ 262.06052 157.3
[M+NH4]+ 257.10512 153.8
[M+K]+ 278.03446 152.7
[M-H]- 238.06402 147.3
[M+Na-2H]- 260.04597 151.0
[M]+ 239.07075 148.3
[M]- 239.07185 148.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.