CID 155977708

16588-77-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.03506 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.04234 147.5
[M+Na]+ 240.02428 156.7
[M+NH4]+ 235.06888 152.6
[M+K]+ 255.99822 151.4
[M-H]- 216.02778 144.8
[M+Na-2H]- 238.00973 151.8
[M]+ 217.03451 147.7
[M]- 217.03561 147.7
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

No patent data available for this compound.