CID 136575641

2193061-83-3

Structural Information

Molecular Formula
C17H24N2O4
SMILES
CC(C)(C)OC(=O)NC1CCC2=C(C=CC(=C2)C(=O)OC)NC1
InChI
InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-13-7-5-11-9-12(15(20)22-4)6-8-14(11)18-10-13/h6,8-9,13,18H,5,7,10H2,1-4H3,(H,19,21)
InChIKey
UXCGKNLOYFIERD-UHFFFAOYSA-N
Compound name
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,4,5-tetrahydro-1H-1-benzazepine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.1736 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.180876 172.2
[M+Na]+ 343.162818 175.1
[M-H]- 319.166324 174.7
[M+NH4]+ 338.207423 184.6
[M+K]+ 359.136758 178.2
[M+H-H2O]+ 303.170860 165.7
[M+HCOO]- 365.171801 186.7
[M+CH3COO]- 379.187451 207.4
[M+Na-2H]- 341.148266 174.8
[M]+ 320.17305142 169.0
[M]- 320.17414858 169.0
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.