CID 11794275

1-(2,4-dinitrophenyl)-5-[(e)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)vinyl]pyrazole

Structural Information

Molecular Formula
C20H22N4O4
SMILES
CC1=CCCC(C1/C=C/C2=CC=NN2C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])(C)C
InChI
InChI=1S/C20H22N4O4/c1-14-5-4-11-20(2,3)17(14)8-6-15-10-12-21-22(15)18-9-7-16(23(25)26)13-19(18)24(27)28/h5-10,12-13,17H,4,11H2,1-3H3/b8-6+
InChIKey
RZORGLQDNCEVHJ-SOFGYWHQSA-N
Compound name
1-(2,4-dinitrophenyl)-5-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.1641 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.17138 193.1
[M+Na]+ 405.15332 197.4
[M-H]- 381.15682 200.3
[M+NH4]+ 400.19792 203.4
[M+K]+ 421.12726 184.5
[M+H-H2O]+ 365.16136 192.2
[M+HCOO]- 427.16230 213.2
[M+CH3COO]- 441.17795 208.8
[M+Na-2H]- 403.13877 197.5
[M]+ 382.16355 188.7
[M]- 382.16465 188.7
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.