CID 3449170

51903-64-1

Structural Information

Molecular Formula
C9H6F3NO
SMILES
CC1=C(C=C(C=C1)N=C=O)C(F)(F)F
InChI
InChI=1S/C9H6F3NO/c1-6-2-3-7(13-5-14)4-8(6)9(10,11)12/h2-4H,1H3
InChIKey
XWSZWQGFJRBXMO-UHFFFAOYSA-N
Compound name
4-isocyanato-1-methyl-2-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

107
Patents

201.04015 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.04743 144.7
[M+Na]+ 224.02937 154.3
[M+NH4]+ 219.07397 150.4
[M+K]+ 240.00331 148.6
[M-H]- 200.03287 142.4
[M+Na-2H]- 222.01482 149.4
[M]+ 201.03960 145.1
[M]- 201.04070 145.1
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