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

74
Patents

175.1361 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.143376 137.0
[M+Na]+ 198.125318 142.6
[M-H]- 174.128824 139.7
[M+NH4]+ 193.169923 157.0
[M+K]+ 214.099258 142.4
[M+H-H2O]+ 158.133360 131.6
[M+HCOO]- 220.134301 154.3
[M+CH3COO]- 234.149951 148.7
[M+Na-2H]- 196.110766 144.2
[M]+ 175.13555142 130.3
[M]- 175.13664858 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