CID 394243

Nsc697572

Structural Information

Molecular Formula
C16H29N3O
SMILES
CC1(COC(=N1)CCCCCNC2=NCCCCC2)C
InChI
InChI=1S/C16H29N3O/c1-16(2)13-20-15(19-16)10-6-4-8-12-18-14-9-5-3-7-11-17-14/h3-13H2,1-2H3,(H,17,18)
InChIKey
MZALNKXMTCFLRD-UHFFFAOYSA-N
Compound name
N-[5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)pentyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.23105 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.23833 166.9
[M+Na]+ 302.22027 169.1
[M-H]- 278.22377 171.2
[M+NH4]+ 297.26487 180.9
[M+K]+ 318.19421 170.3
[M+H-H2O]+ 262.22831 156.9
[M+HCOO]- 324.22925 184.0
[M+CH3COO]- 338.24490 201.8
[M+Na-2H]- 300.20572 169.3
[M]+ 279.23050 162.7
[M]- 279.23160 162.7
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

No patent data available for this compound.