CID 9602598

1-p-menthen-3-one

Structural Information

Molecular Formula
C16H20N4O4
SMILES
CC1=C/C(=N\NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])/C(CC1)C(C)C
InChI
InChI=1S/C16H20N4O4/c1-10(2)13-6-4-11(3)8-15(13)18-17-14-7-5-12(19(21)22)9-16(14)20(23)24/h5,7-10,13,17H,4,6H2,1-3H3/b18-15+
InChIKey
DIJWSVXPJDGEIA-OBGWFSINSA-N
Compound name
N-[(Z)-(3-methyl-6-propan-2-ylcyclohex-2-en-1-ylidene)amino]-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.14847 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.155746 176.4
[M+Na]+ 355.137688 178.8
[M-H]- 331.141194 183.4
[M+NH4]+ 350.182293 187.8
[M+K]+ 371.111628 168.4
[M+H-H2O]+ 315.145730 176.5
[M+HCOO]- 377.146671 200.8
[M+CH3COO]- 391.162321 207.9
[M+Na-2H]- 353.123136 181.2
[M]+ 332.14792142 171.1
[M]- 332.14901858 171.1
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.