CID 3361708

2,4,5-trimethylbenzonitrile

Structural Information

Molecular Formula
C10H11N
SMILES
CC1=CC(=C(C=C1C)C#N)C
InChI
InChI=1S/C10H11N/c1-7-4-9(3)10(6-11)5-8(7)2/h4-5H,1-3H3
InChIKey
VTCFOBGVVUVYHP-UHFFFAOYSA-N
Compound name
2,4,5-trimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

145.08914 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.09642 129.3
[M+Na]+ 168.07836 141.1
[M-H]- 144.08186 133.6
[M+NH4]+ 163.12296 149.5
[M+K]+ 184.05230 138.1
[M+H-H2O]+ 128.08640 118.1
[M+HCOO]- 190.08734 150.0
[M+CH3COO]- 204.10299 191.5
[M+Na-2H]- 166.06381 134.8
[M]+ 145.08859 125.6
[M]- 145.08969 125.6
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