CID 13742221

4-isocyanato-2-methyl-1-[4-[(trifluoromethyl)thio]phenoxy]benzene

Structural Information

Molecular Formula
C15H10F3NO2S
SMILES
CC1=C(C=CC(=C1)N=C=O)OC2=CC=C(C=C2)SC(F)(F)F
InChI
InChI=1S/C15H10F3NO2S/c1-10-8-11(19-9-20)2-7-14(10)21-12-3-5-13(6-4-12)22-15(16,17)18/h2-8H,1H3
InChIKey
CZFVFSDQWWYJCG-UHFFFAOYSA-N
Compound name
4-isocyanato-2-methyl-1-[4-(trifluoromethylsulfanyl)phenoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

325.03842 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.04570 168.8
[M+Na]+ 348.02764 178.5
[M-H]- 324.03114 173.4
[M+NH4]+ 343.07224 184.0
[M+K]+ 364.00158 173.1
[M+H-H2O]+ 308.03568 158.3
[M+HCOO]- 370.03662 186.1
[M+CH3COO]- 384.05227 209.1
[M+Na-2H]- 346.01309 171.1
[M]+ 325.03787 170.1
[M]- 325.03897 170.1
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