CID 164515

173903-15-6

Structural Information

Molecular Formula

C₁₀H₇ClF₃NO₄

SMILES

COC(=O)N(C1=CC=C(C=C1)OC(F)(F)F)C(=O)Cl

InChI

InChI=1S/C10H7ClF3NO4/c1-18-9(17)15(8(11)16)6-2-4-7(5-3-6)19-10(12,13)14/h2-5H,1H3

InChIKey

XMTCQQIMRUZNCL-UHFFFAOYSA-N

Compound name

methyl N-carbonochloridoyl-N-[4-(trifluoromethoxy)phenyl]carbamate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 39
Patents: 297.00156 Da
Monoisotopic Mass: 3.7
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]+	298.00884	157.4
[M+Na]+	319.99078	164.8
[M+NH4]+	315.03538	161.2
[M+K]+	335.96472	162.0
[M-H]-	295.99428	153.1
[M+Na-2H]-	317.97623	160.3
[M]+	297.00101	157.0
[M]-	297.00211	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe