CID 3070776

1h-pyrazole, 4-methyl-3-phenyl-5-(2-(1-pyrrolidinyl)ethoxy)-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C16H21N3O
SMILES
CC1=C(NN=C1OCCN2CCCC2)C3=CC=CC=C3
InChI
InChI=1S/C16H21N3O/c1-13-15(14-7-3-2-4-8-14)17-18-16(13)20-12-11-19-9-5-6-10-19/h2-4,7-8H,5-6,9-12H2,1H3,(H,17,18)
InChIKey
WYOLZQSPOVVMKV-UHFFFAOYSA-N
Compound name
4-methyl-5-phenyl-3-(2-pyrrolidin-1-ylethoxy)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

271.16846 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.175736 164.0
[M+Na]+ 294.157678 170.0
[M-H]- 270.161184 168.3
[M+NH4]+ 289.202283 178.7
[M+K]+ 310.131618 165.4
[M+H-H2O]+ 254.165720 154.1
[M+HCOO]- 316.166661 182.6
[M+CH3COO]- 330.182311 174.4
[M+Na-2H]- 292.143126 163.8
[M]+ 271.16791142 161.9
[M]- 271.16900858 161.9
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

patents stripe