CID 11983909

Benzene, 2-isocyanato-1-methoxy-4-(trifluoromethyl)-

Structural Information

Molecular Formula
C9H6F3NO2
SMILES
COC1=C(C=C(C=C1)C(F)(F)F)N=C=O
InChI
InChI=1S/C9H6F3NO2/c1-15-8-3-2-6(9(10,11)12)4-7(8)13-5-14/h2-4H,1H3
InChIKey
YMQVJIXUIXHEGG-UHFFFAOYSA-N
Compound name
2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

304
Patents

217.03506 Da
Monoisotopic Mass

3.6
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

literature stripe

Patent stripe

patents stripe