CID 6888

Pyrolan

Structural Information

Molecular Formula

C₁₃H₁₅N₃O₂

SMILES

CC1=NN(C(=C1)OC(=O)N(C)C)C2=CC=CC=C2

InChI

InChI=1S/C13H15N3O2/c1-10-9-12(18-13(17)15(2)3)16(14-10)11-7-5-4-6-8-11/h4-9H,1-3H3

InChIKey

GEDIWDLJKRKBFT-UHFFFAOYSA-N

Compound name

(5-methyl-2-phenylpyrazol-3-yl) N,N-dimethylcarbamate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 6
References: 2422
Patents: 245.11642 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	246.12370	154.9
[M+Na]+	268.10564	163.0
[M-H]-	244.10914	161.1
[M+NH4]+	263.15024	171.9
[M+K]+	284.07958	161.6
[M+H-H2O]+	228.11368	146.1
[M+HCOO]-	290.11462	179.1
[M+CH3COO]-	304.13027	197.6
[M+Na-2H]-	266.09109	158.2
[M]+	245.11587	158.2
[M]-	245.11697	158.2

Literature stripe

literature stripe

Patent stripe

patents stripe