CID 2737108

3,4-dimethylbenzotrifluoride

Structural Information

Molecular Formula
C9H9F3
SMILES
CC1=C(C=C(C=C1)C(F)(F)F)C
InChI
InChI=1S/C9H9F3/c1-6-3-4-8(5-7(6)2)9(10,11)12/h3-5H,1-2H3
InChIKey
XBHTYKIYEUHMIA-UHFFFAOYSA-N
Compound name
1,2-dimethyl-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

455
Patents

174.06563 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.07291 130.7
[M+Na]+ 197.05485 140.7
[M-H]- 173.05835 131.2
[M+NH4]+ 192.09945 151.7
[M+K]+ 213.02879 138.1
[M+H-H2O]+ 157.06289 123.5
[M+HCOO]- 219.06383 150.5
[M+CH3COO]- 233.07948 181.7
[M+Na-2H]- 195.04030 136.5
[M]+ 174.06508 127.2
[M]- 174.06618 127.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe