CID 7006656

1,4-diazepane-1-carbaldehyde

Structural Information

Molecular Formula
C6H12N2O
SMILES
C1CNCCN(C1)C=O
InChI
InChI=1S/C6H12N2O/c9-6-8-4-1-2-7-3-5-8/h6-7H,1-5H2
InChIKey
RNNVQNMOFQXXTH-UHFFFAOYSA-N
Compound name
1,4-diazepane-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

428
Patents

128.09496 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.10224 122.7
[M+Na]+ 151.08418 126.3
[M-H]- 127.08768 122.5
[M+NH4]+ 146.12878 139.6
[M+K]+ 167.05812 129.0
[M+H-H2O]+ 111.09222 115.4
[M+HCOO]- 173.09316 139.5
[M+CH3COO]- 187.10881 169.9
[M+Na-2H]- 149.06963 128.7
[M]+ 128.09441 114.2
[M]- 128.09551 114.2
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