CID 9588010

5-((1-methylhexahydro-1h-azepin-2-ylidene)amino)pyrazole-4-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C13H20N4O2
SMILES
CCOC(=O)C1=C(NN=C1)/N=C/2\CCCCCN2C
InChI
InChI=1S/C13H20N4O2/c1-3-19-13(18)10-9-14-16-12(10)15-11-7-5-4-6-8-17(11)2/h9H,3-8H2,1-2H3,(H,14,16)/b15-11+
InChIKey
LERMRYMEQCLIQY-RVDMUPIBSA-N
Compound name
ethyl 5-[(E)-(1-methylazepan-2-ylidene)amino]-1H-pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.15863 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.16591 160.4
[M+Na]+ 287.14785 164.2
[M-H]- 263.15135 163.8
[M+NH4]+ 282.19245 173.2
[M+K]+ 303.12179 165.7
[M+H-H2O]+ 247.15589 149.6
[M+HCOO]- 309.15683 177.9
[M+CH3COO]- 323.17248 198.2
[M+Na-2H]- 285.13330 161.1
[M]+ 264.15808 154.9
[M]- 264.15918 154.9
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.