CID 26789

P-(trifluoromethylbenzyl)guanidine

Structural Information

Molecular Formula

C₉H₁₀F₃N₃

SMILES

C1=CC(=CC=C1CN=C(N)N)C(F)(F)F

InChI

InChI=1S/C9H10F3N3/c10-9(11,12)7-3-1-6(2-4-7)5-15-8(13)14/h1-4H,5H2,(H4,13,14,15)

InChIKey

XMMKZZRJMIIBED-UHFFFAOYSA-N

Compound name

2-[[4-(trifluoromethyl)phenyl]methyl]guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 217.08269 Da
Monoisotopic Mass: 1.2
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]+	218.089966	143.1
[M+Na]+	240.071908	150.1
[M-H]-	216.075414	143.4
[M+NH4]+	235.116513	160.9
[M+K]+	256.045848	147.3
[M+H-H2O]+	200.079950	134.1
[M+HCOO]-	262.080891	165.4
[M+CH3COO]-	276.096541	195.8
[M+Na-2H]-	238.057356	147.4
[M]+	217.08214142	135.4
[M]-	217.08323858	135.4

Literature stripe

literature stripe

Patent stripe

patents stripe