CID 735844

3-(trifluoromethyl)phenylthiourea

Structural Information

Molecular Formula

C₈H₇F₃N₂S

SMILES

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

InChI

InChI=1S/C8H7F3N2S/c9-8(10,11)5-2-1-3-6(4-5)13-7(12)14/h1-4H,(H3,12,13,14)

InChIKey

WKRUQAYFMKZMPJ-UHFFFAOYSA-N

Compound name

[3-(trifluoromethyl)phenyl]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 295
Patents: 220.0282 Da
Monoisotopic Mass: 2.9
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]+	221.03548	140.3
[M+Na]+	243.01742	148.0
[M-H]-	219.02092	139.7
[M+NH4]+	238.06202	158.3
[M+K]+	258.99136	143.6
[M+H-H2O]+	203.02546	131.7
[M+HCOO]-	265.02640	155.5
[M+CH3COO]-	279.04205	189.5
[M+Na-2H]-	241.00287	142.5
[M]+	220.02765	134.3
[M]-	220.02875	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe