CID 18430308

Methalpropalin

Structural Information

Molecular Formula
C14H16F3N3O4
SMILES
CCCN(CC(=C)C)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C14H16F3N3O4/c1-4-5-18(8-9(2)3)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7H,2,4-5,8H2,1,3H3
InChIKey
DRWWMFAZIDKURY-UHFFFAOYSA-N
Compound name
N-(2-methylprop-2-enyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4719
Patents

347.10928 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.116556 173.1
[M+Na]+ 370.098498 178.3
[M-H]- 346.102004 196.1
[M+NH4]+ 365.143103 200.6
[M+K]+ 386.072438 168.1
[M+H-H2O]+ 330.106540 172.8
[M+HCOO]- 392.107481 208.7
[M+CH3COO]- 406.123131 208.3
[M+Na-2H]- 368.083946 177.3
[M]+ 347.10873142 183.4
[M]- 347.10982858 183.4
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