CID 72666

4-formylaminoantipyrine

Structural Information

Molecular Formula
C12H13N3O2
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O
InChI
InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
InChIKey
WSJBSKRPKADYRQ-UHFFFAOYSA-N
Compound name
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)formamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

37
References

47
Patents

231.10077 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.108046 149.2
[M+Na]+ 254.089988 159.9
[M-H]- 230.093494 154.6
[M+NH4]+ 249.134593 166.6
[M+K]+ 270.063928 156.1
[M+H-H2O]+ 214.098030 141.2
[M+HCOO]- 276.098971 174.3
[M+CH3COO]- 290.114621 193.3
[M+Na-2H]- 252.075436 153.4
[M]+ 231.10022142 151.7
[M]- 231.10131858 151.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe