CID 19381592

149353-73-1

Structural Information

Molecular Formula
C16H21NO4
SMILES
CC(C)(C)OC(=O)N1CCC2=C(CC1)C=C(C=C2)C(=O)O
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-8-6-11-4-5-13(14(18)19)10-12(11)7-9-17/h4-5,10H,6-9H2,1-3H3,(H,18,19)
InChIKey
CJOYUDHDAPSYRD-UHFFFAOYSA-N
Compound name
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

291.14706 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.15434 162.3
[M+Na]+ 314.13628 166.6
[M-H]- 290.13978 165.1
[M+NH4]+ 309.18088 176.2
[M+K]+ 330.11022 169.4
[M+H-H2O]+ 274.14432 156.8
[M+HCOO]- 336.14526 176.3
[M+CH3COO]- 350.16091 200.3
[M+Na-2H]- 312.12173 165.2
[M]+ 291.14651 159.6
[M]- 291.14761 159.6
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