CID 12414175

2-isocyanato-1-methyl-4-(trifluoromethyl)benzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

201.04015 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.047426 135.8
[M+Na]+ 224.029368 146.0
[M-H]- 200.032874 137.7
[M+NH4]+ 219.073973 155.9
[M+K]+ 240.003308 143.4
[M+H-H2O]+ 184.037410 127.7
[M+HCOO]- 246.038351 158.8
[M+CH3COO]- 260.054001 188.6
[M+Na-2H]- 222.014816 142.3
[M]+ 201.03960142 133.4
[M]- 201.04069858 133.4
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