CID 21646180

2-methyl-1,4-diazepane

Structural Information

Molecular Formula
C6H14N2
SMILES
CC1CNCCCN1
InChI
InChI=1S/C6H14N2/c1-6-5-7-3-2-4-8-6/h6-8H,2-5H2,1H3
InChIKey
KMRLPKVQSAHVSQ-UHFFFAOYSA-N
Compound name
2-methyl-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

237
Patents

114.1157 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.122976 121.8
[M+Na]+ 137.104918 124.8
[M-H]- 113.108424 120.3
[M+NH4]+ 132.149523 138.7
[M+K]+ 153.078858 126.7
[M+H-H2O]+ 97.112960 114.8
[M+HCOO]- 159.113901 136.8
[M+CH3COO]- 173.129551 166.4
[M+Na-2H]- 135.090366 127.3
[M]+ 114.11515142 110.8
[M]- 114.11624858 110.8
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