CID 374422

Nsc652133

Structural Information

Molecular Formula
C18H24N3O6P
SMILES
CC1=C(C(=NN1C2=CC=C(C=C2)[N+](=O)[O-])P(=O)(OC(C)C)OC(C)C)C(=O)C
InChI
InChI=1S/C18H24N3O6P/c1-11(2)26-28(25,27-12(3)4)18-17(14(6)22)13(5)20(19-18)15-7-9-16(10-8-15)21(23)24/h7-12H,1-6H3
InChIKey
JTISWPYCZLQYRM-UHFFFAOYSA-N
Compound name
1-[3-di(propan-2-yloxy)phosphoryl-5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.14026 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.14754 191.2
[M+Na]+ 432.12948 195.9
[M-H]- 408.13298 195.3
[M+NH4]+ 427.17408 200.5
[M+K]+ 448.10342 191.4
[M+H-H2O]+ 392.13752 185.4
[M+HCOO]- 454.13846 214.9
[M+CH3COO]- 468.15411 220.8
[M+Na-2H]- 430.11493 190.7
[M]+ 409.13971 196.0
[M]- 409.14081 196.0
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.