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]+ 306.142376 165.3
[M+Na]+ 328.124318 171.6
[M-H]- 304.127824 165.9
[M+NH4]+ 323.168923 179.7
[M+K]+ 344.098258 165.1
[M+H-H2O]+ 288.132360 160.5
[M+HCOO]- 350.133301 186.8
[M+CH3COO]- 364.148951 208.4
[M+Na-2H]- 326.109766 168.6
[M]+ 305.13455142 161.2
[M]- 305.13564858 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.