CID 546910

2,2,7,7-tetramethyl-1,4-diazepan-5-one

Structural Information

Molecular Formula
C9H18N2O
SMILES
CC1(CC(=O)NCC(N1)(C)C)C
InChI
InChI=1S/C9H18N2O/c1-8(2)5-7(12)10-6-9(3,4)11-8/h11H,5-6H2,1-4H3,(H,10,12)
InChIKey
PKVUCJZQNJSHIH-UHFFFAOYSA-N
Compound name
2,2,7,7-tetramethyl-1,4-diazepan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

34
Patents

170.1419 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.14918 133.9
[M+Na]+ 193.13112 139.6
[M-H]- 169.13462 133.5
[M+NH4]+ 188.17572 153.0
[M+K]+ 209.10506 140.6
[M+H-H2O]+ 153.13916 128.0
[M+HCOO]- 215.14010 148.4
[M+CH3COO]- 229.15575 177.5
[M+Na-2H]- 191.11657 138.9
[M]+ 170.14135 126.0
[M]- 170.14245 126.0
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