CID 34469

Prodiamine

Structural Information

Molecular Formula
C13H17F3N4O4
SMILES
CCCN(CCC)C1=C(C=C(C(=C1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3
InChIKey
RSVPPPHXAASNOL-UHFFFAOYSA-N
Compound name
2,4-dinitro-3-N,3-N-dipropyl-6-(trifluoromethyl)benzene-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

27
References

19789
Patents

350.12018 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.12746 172.3
[M+Na]+ 373.10940 177.6
[M-H]- 349.11290 209.1
[M+NH4]+ 368.15400 210.0
[M+K]+ 389.08334 167.5
[M+H-H2O]+ 333.11744 171.7
[M+HCOO]- 395.11838 220.9
[M+CH3COO]- 409.13403 210.9
[M+Na-2H]- 371.09485 177.1
[M]+ 350.11963 192.8
[M]- 350.12073 192.8
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