CID 67781

3,5-diaminobenzotrifluoride

Structural Information

Molecular Formula

C₇H₇F₃N₂

SMILES

C1=C(C=C(C=C1N)N)C(F)(F)F

InChI

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

InChIKey

KZSXRDLXTFEHJM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2983
Patents: 176.05614 Da
Monoisotopic Mass: 2.0
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	134.9
[M+Na]+	199.04536	143.0
[M+NH4]+	194.08996	140.8
[M+K]+	215.01930	138.7
[M-H]-	175.04886	133.0
[M+Na-2H]-	197.03081	139.3
[M]+	176.05559	135.1
[M]-	176.05669	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe