CID 16773383

1-(1,4-diazepan-1-yl)-2-methylpropan-1-one

Structural Information

Molecular Formula
C9H18N2O
SMILES
CC(C)C(=O)N1CCCNCC1
InChI
InChI=1S/C9H18N2O/c1-8(2)9(12)11-6-3-4-10-5-7-11/h8,10H,3-7H2,1-2H3
InChIKey
ZHQHWBADDPLOQE-UHFFFAOYSA-N
Compound name
1-(1,4-diazepan-1-yl)-2-methylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

170.1419 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.14918 134.7
[M+Na]+ 193.13112 137.0
[M-H]- 169.13462 134.4
[M+NH4]+ 188.17572 150.2
[M+K]+ 209.10506 140.0
[M+H-H2O]+ 153.13916 127.3
[M+HCOO]- 215.14010 148.9
[M+CH3COO]- 229.15575 179.4
[M+Na-2H]- 191.11657 137.2
[M]+ 170.14135 126.1
[M]- 170.14245 126.1
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