CID 436759

2,3-diaminobenzotrifluoride

Structural Information

Molecular Formula

C₇H₇F₃N₂

SMILES

C1=CC(=C(C(=C1)N)N)C(F)(F)F

InChI

InChI=1S/C7H7F3N2/c8-7(9,10)4-2-1-3-5(11)6(4)12/h1-3H,11-12H2

InChIKey

PQFRTJPVZSPBFI-UHFFFAOYSA-N

Compound name

3-(trifluoromethyl)benzene-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1659
Patents: 176.05614 Da
Monoisotopic Mass: 1.4
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]+	177.06342	131.3
[M+Na]+	199.04536	140.5
[M-H]-	175.04886	130.9
[M+NH4]+	194.08996	150.9
[M+K]+	215.01930	137.3
[M+H-H2O]+	159.05340	123.6
[M+HCOO]-	221.05434	152.5
[M+CH3COO]-	235.06999	183.9
[M+Na-2H]-	197.03081	136.4
[M]+	176.05559	123.6
[M]-	176.05669	123.6

Literature stripe

literature stripe

Patent stripe

patents stripe