CID 162683

4-trimethylammoniumantipyrine

Structural Information

Molecular Formula
C14H20N3O
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)[N+](C)(C)C
InChI
InChI=1S/C14H20N3O/c1-11-13(17(3,4)5)14(18)16(15(11)2)12-9-7-6-8-10-12/h6-10H,1-5H3/q+1
InChIKey
YMTPNDINESFRDP-UHFFFAOYSA-N
Compound name
(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

246.16064 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.16792 154.6
[M+Na]+ 269.14986 164.8
[M-H]- 245.15336 161.6
[M+NH4]+ 264.19446 172.3
[M+K]+ 285.12380 156.3
[M+H-H2O]+ 229.15790 149.7
[M+HCOO]- 291.15884 178.0
[M+CH3COO]- 305.17449 194.1
[M+Na-2H]- 267.13531 161.8
[M]+ 246.16009 156.6
[M]- 246.16119 156.6
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