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

1
Patents

367.1896 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.19688 186.3
[M+Na]+ 390.17882 190.4
[M-H]- 366.18232 192.4
[M+NH4]+ 385.22342 198.8
[M+K]+ 406.15276 192.8
[M+H-H2O]+ 350.18686 178.4
[M+HCOO]- 412.18780 204.8
[M+CH3COO]- 426.20345 225.7
[M+Na-2H]- 388.16427 189.4
[M]+ 367.18905 186.4
[M]- 367.19015 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