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

42
Patents

291.14706 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.154336 162.3
[M+Na]+ 314.136278 166.6
[M-H]- 290.139784 165.1
[M+NH4]+ 309.180883 176.2
[M+K]+ 330.110218 169.4
[M+H-H2O]+ 274.144320 156.8
[M+HCOO]- 336.145261 176.3
[M+CH3COO]- 350.160911 200.3
[M+Na-2H]- 312.121726 165.2
[M]+ 291.14651142 159.6
[M]- 291.14760858 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