CID 135494023

Nsc694954

Structural Information

Molecular Formula
C18H18N4O
SMILES
CN\1CCC/C1=C/2\C(=NN(C2=O)C3=CC=CC=C3)C4=CC=CN4
InChI
InChI=1S/C18H18N4O/c1-21-12-6-10-15(21)16-17(14-9-5-11-19-14)20-22(18(16)23)13-7-3-2-4-8-13/h2-5,7-9,11,19H,6,10,12H2,1H3/b16-15-
InChIKey
QOHDNECQTLUWCS-NXVVXOECSA-N
Compound name
(4Z)-4-(1-methylpyrrolidin-2-ylidene)-2-phenyl-5-(1H-pyrrol-2-yl)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.14807 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15535 172.6
[M+Na]+ 329.13729 180.2
[M-H]- 305.14079 180.1
[M+NH4]+ 324.18189 186.3
[M+K]+ 345.11123 174.2
[M+H-H2O]+ 289.14533 162.5
[M+HCOO]- 351.14627 190.3
[M+CH3COO]- 365.16192 182.8
[M+Na-2H]- 327.12274 167.7
[M]+ 306.14752 168.3
[M]- 306.14862 168.3
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.