CID 15186627

66382-22-7

Structural Information

Molecular Formula
C13H21N3O2
SMILES
CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)N
InChI
InChI=1S/C13H21N3O2/c1-5-10(6-2)15-12-11(14)7-8(3)9(4)13(12)16(17)18/h7,10,15H,5-6,14H2,1-4H3
InChIKey
DKAAQXSIAFALQW-UHFFFAOYSA-N
Compound name
4,5-dimethyl-3-nitro-2-N-pentan-3-ylbenzene-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

5
Patents

251.16338 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.17066 158.5
[M+Na]+ 274.15260 164.7
[M-H]- 250.15610 162.0
[M+NH4]+ 269.19720 174.8
[M+K]+ 290.12654 158.2
[M+H-H2O]+ 234.16064 156.5
[M+HCOO]- 296.16158 183.2
[M+CH3COO]- 310.17723 199.1
[M+Na-2H]- 272.13805 161.1
[M]+ 251.16283 157.0
[M]- 251.16393 157.0
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.