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
7
Annotation Hits

6
References

9180
Patents

347.10928 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.116556 157.9
[M+Na]+ 370.098498 164.3
[M-H]- 346.102004 162.4
[M+NH4]+ 365.143103 165.3
[M+K]+ 386.072438 152.7
[M+H-H2O]+ 330.106540 157.3
[M+HCOO]- 392.107481 179.6
[M+CH3COO]- 406.123131 209.6
[M+Na-2H]- 368.083946 164.8
[M]+ 347.10873142 155.5
[M]- 347.10982858 155.5
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