CID 71695369

2-(3,5-dimethyl-1h-pyrazol-4-yl)azepane

Structural Information

Molecular Formula
C11H19N3
SMILES
CC1=C(C(=NN1)C)C2CCCCCN2
InChI
InChI=1S/C11H19N3/c1-8-11(9(2)14-13-8)10-6-4-3-5-7-12-10/h10,12H,3-7H2,1-2H3,(H,13,14)
InChIKey
QWQQOCFYULMGMI-UHFFFAOYSA-N
Compound name
2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.1579 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.165176 144.6
[M+Na]+ 216.147118 149.0
[M-H]- 192.150624 145.3
[M+NH4]+ 211.191723 159.2
[M+K]+ 232.121058 148.5
[M+H-H2O]+ 176.155160 135.1
[M+HCOO]- 238.156101 158.9
[M+CH3COO]- 252.171751 154.3
[M+Na-2H]- 214.132566 145.8
[M]+ 193.15735142 134.9
[M]- 193.15844858 134.9
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.