CID 164925

2078-04-8

Structural Information

Molecular Formula
C13H18F3N3O2
SMILES
CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)N
InChI
InChI=1S/C13H18F3N3O2/c1-3-5-18(6-4-2)12-10(17)7-9(13(14,15)16)8-11(12)19(20)21/h7-8H,3-6,17H2,1-2H3
InChIKey
IFLIFBDYHJJBRP-UHFFFAOYSA-N
Compound name
3-nitro-2-N,2-N-dipropyl-5-(trifluoromethyl)benzene-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

305.1351 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.14238 165.3
[M+Na]+ 328.12432 171.6
[M-H]- 304.12782 165.9
[M+NH4]+ 323.16892 179.7
[M+K]+ 344.09826 165.1
[M+H-H2O]+ 288.13236 160.5
[M+HCOO]- 350.13330 186.8
[M+CH3COO]- 364.14895 208.4
[M+Na-2H]- 326.10977 168.6
[M]+ 305.13455 161.2
[M]- 305.13565 161.2
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

No patent data available for this compound.