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]+ 321.18088 172.2
[M+Na]+ 343.16282 175.1
[M-H]- 319.16632 174.7
[M+NH4]+ 338.20742 184.6
[M+K]+ 359.13676 178.2
[M+H-H2O]+ 303.17086 165.7
[M+HCOO]- 365.17180 186.7
[M+CH3COO]- 379.18745 207.4
[M+Na-2H]- 341.14827 174.8
[M]+ 320.17305 169.0
[M]- 320.17415 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.