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]+ 194.16518 144.6
[M+Na]+ 216.14712 149.0
[M-H]- 192.15062 145.3
[M+NH4]+ 211.19172 159.2
[M+K]+ 232.12106 148.5
[M+H-H2O]+ 176.15516 135.1
[M+HCOO]- 238.15610 158.9
[M+CH3COO]- 252.17175 154.3
[M+Na-2H]- 214.13257 145.8
[M]+ 193.15735 134.9
[M]- 193.15845 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.