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]+ 252.170656 158.5
[M+Na]+ 274.152598 164.7
[M-H]- 250.156104 162.0
[M+NH4]+ 269.197203 174.8
[M+K]+ 290.126538 158.2
[M+H-H2O]+ 234.160640 156.5
[M+HCOO]- 296.161581 183.2
[M+CH3COO]- 310.177231 199.1
[M+Na-2H]- 272.138046 161.1
[M]+ 251.16283142 157.0
[M]- 251.16392858 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

literature stripe

Patent stripe

patents stripe