CID 14425155

1-isocyanato-2-methyl-4-(trifluoromethoxy)benzene

Structural Information

Molecular Formula
C9H6F3NO2
SMILES
CC1=C(C=CC(=C1)OC(F)(F)F)N=C=O
InChI
InChI=1S/C9H6F3NO2/c1-6-4-7(15-9(10,11)12)2-3-8(6)13-5-14/h2-4H,1H3
InChIKey
MSOUQYOVSHGYMF-UHFFFAOYSA-N
Compound name
1-isocyanato-2-methyl-4-(trifluoromethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

217.03506 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.042336 139.1
[M+Na]+ 240.024278 149.2
[M-H]- 216.027784 140.9
[M+NH4]+ 235.068883 158.4
[M+K]+ 255.998218 147.1
[M+H-H2O]+ 200.032320 130.7
[M+HCOO]- 262.033261 162.3
[M+CH3COO]- 276.048911 190.6
[M+Na-2H]- 238.009726 145.6
[M]+ 217.03451142 138.1
[M]- 217.03560858 138.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe