CID 36606

Isopropalin

Structural Information

Molecular Formula
C15H23N3O4
SMILES
CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(C)C)[N+](=O)[O-]
InChI
InChI=1S/C15H23N3O4/c1-5-7-16(8-6-2)15-13(17(19)20)9-12(11(3)4)10-14(15)18(21)22/h9-11H,5-8H2,1-4H3
InChIKey
NEKOXWSIMFDGMA-UHFFFAOYSA-N
Compound name
2,6-dinitro-4-propan-2-yl-N,N-dipropylaniline
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

9
References

12342
Patents

309.16885 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.176126 175.4
[M+Na]+ 332.158068 179.2
[M-H]- 308.161574 179.8
[M+NH4]+ 327.202673 205.1
[M+K]+ 348.132008 170.2
[M+H-H2O]+ 292.166110 176.9
[M+HCOO]- 354.167051 213.7
[M+CH3COO]- 368.182701 205.1
[M+Na-2H]- 330.143516 178.6
[M]+ 309.16830142 175.5
[M]- 309.16939858 175.5
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