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 139.1
[M+Na]+ 240.02428 149.2
[M-H]- 216.02778 140.9
[M+NH4]+ 235.06888 158.4
[M+K]+ 255.99822 147.1
[M+H-H2O]+ 200.03232 130.7
[M+HCOO]- 262.03326 162.3
[M+CH3COO]- 276.04891 190.6
[M+Na-2H]- 238.00973 145.6
[M]+ 217.03451 138.1
[M]- 217.03561 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

No patent data available for this compound.