CID 1349732

78816-58-7

Structural Information

Molecular Formula
C21H25N3O3
SMILES
CN(C)CCC(=O)N1C2=CC=CC=C2CCC3=C1C=C(C=C3)NC(=O)OC
InChI
InChI=1S/C21H25N3O3/c1-23(2)13-12-20(25)24-18-7-5-4-6-15(18)8-9-16-10-11-17(14-19(16)24)22-21(26)27-3/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,22,26)
InChIKey
OZAIYDAHOMNNGT-UHFFFAOYSA-N
Compound name
methyl N-[11-[3-(dimethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

367.1896 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.196876 186.3
[M+Na]+ 390.178818 190.4
[M-H]- 366.182324 192.4
[M+NH4]+ 385.223423 198.8
[M+K]+ 406.152758 192.8
[M+H-H2O]+ 350.186860 178.4
[M+HCOO]- 412.187801 204.8
[M+CH3COO]- 426.203451 225.7
[M+Na-2H]- 388.164266 189.4
[M]+ 367.18905142 186.4
[M]- 367.19014858 186.4
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