CID 13469342

95968-34-6

Structural Information

Molecular Formula
C21H29N3O
SMILES
CC(C)N(CCNC1C2=C(COC3=CC=CC=C13)N=CC=C2)C(C)C
InChI
InChI=1S/C21H29N3O/c1-15(2)24(16(3)4)13-12-23-21-17-9-7-11-22-19(17)14-25-20-10-6-5-8-18(20)21/h5-11,15-16,21,23H,12-14H2,1-4H3
InChIKey
QQAMLROJZCNSPD-UHFFFAOYSA-N
Compound name
N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

339.23105 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.23833 182.7
[M+Na]+ 362.22027 185.8
[M-H]- 338.22377 188.9
[M+NH4]+ 357.26487 195.0
[M+K]+ 378.19421 188.2
[M+H-H2O]+ 322.22831 174.6
[M+HCOO]- 384.22925 199.7
[M+CH3COO]- 398.24490 223.8
[M+Na-2H]- 360.20572 186.7
[M]+ 339.23050 181.8
[M]- 339.23160 181.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe