CID 33500

Profluralin

Structural Information

Molecular Formula
C14H16F3N3O4
SMILES
CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3
InChIKey
ITVQAKZNYJEWKS-UHFFFAOYSA-N
Compound name
N-(cyclopropylmethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

6
References

7866
Patents

347.10928 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.11656 189.1
[M+Na]+ 370.09850 194.7
[M+NH4]+ 365.14310 195.7
[M+K]+ 386.07244 199.5
[M-H]- 346.10200 184.0
[M+Na-2H]- 368.08395 185.4
[M]+ 347.10873 190.2
[M]- 347.10983 190.2
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

patents stripe