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]+ 202.04743 135.8
[M+Na]+ 224.02937 146.0
[M-H]- 200.03287 137.7
[M+NH4]+ 219.07397 155.9
[M+K]+ 240.00331 143.4
[M+H-H2O]+ 184.03741 127.7
[M+HCOO]- 246.03835 158.8
[M+CH3COO]- 260.05400 188.6
[M+Na-2H]- 222.01482 142.3
[M]+ 201.03960 133.4
[M]- 201.04070 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