CID 2780698

5-(trifluoromethyl)-2,3-dihydro-1h-1,4-diazepine

Structural Information

Molecular Formula

C₆H₇F₃N₂

SMILES

C1CN=CC=C(N1)C(F)(F)F

InChI

InChI=1S/C6H7F3N2/c7-6(8,9)5-1-2-10-3-4-11-5/h1-2,11H,3-4H2

InChIKey

BTSAQDCLUZDSOR-UHFFFAOYSA-N

Compound name

7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 6
Patents: 164.05614 Da
Monoisotopic Mass: 0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	165.063416	119.7
[M+Na]+	187.045358	125.9
[M-H]-	163.048864	116.8
[M+NH4]+	182.089963	135.7
[M+K]+	203.019298	127.7
[M+H-H2O]+	147.053400	110.9
[M+HCOO]-	209.054341	134.7
[M+CH3COO]-	223.069991	175.7
[M+Na-2H]-	185.030806	127.2
[M]+	164.05559142	109.6
[M]-	164.05668858	109.6

Literature stripe

literature stripe

Patent stripe

patents stripe