CID 57470255

5,5-dimethyl-2,3,4,5-tetrahydro-1h-1-benzazepine

Structural Information

Molecular Formula
C12H17N
SMILES
CC1(CCCNC2=CC=CC=C21)C
InChI
InChI=1S/C12H17N/c1-12(2)8-5-9-13-11-7-4-3-6-10(11)12/h3-4,6-7,13H,5,8-9H2,1-2H3
InChIKey
NRSCJWAKHJNQEP-UHFFFAOYSA-N
Compound name
5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

175.1361 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.14338 137.0
[M+Na]+ 198.12532 142.6
[M-H]- 174.12882 139.7
[M+NH4]+ 193.16992 157.0
[M+K]+ 214.09926 142.4
[M+H-H2O]+ 158.13336 131.6
[M+HCOO]- 220.13430 154.3
[M+CH3COO]- 234.14995 148.7
[M+Na-2H]- 196.11077 144.2
[M]+ 175.13555 130.3
[M]- 175.13665 130.3
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