CID 66811

5-tert-butyl-1,2,3-trimethylbenzene

Structural Information

Molecular Formula
C13H20
SMILES
CC1=CC(=CC(=C1C)C)C(C)(C)C
InChI
InChI=1S/C13H20/c1-9-7-12(13(4,5)6)8-10(2)11(9)3/h7-8H,1-6H3
InChIKey
ZQVJKYPEIPJEIP-UHFFFAOYSA-N
Compound name
5-tert-butyl-1,2,3-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

82
Patents

176.1565 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.16378 138.9
[M+Na]+ 199.14572 148.1
[M-H]- 175.14922 143.5
[M+NH4]+ 194.19032 160.5
[M+K]+ 215.11966 145.9
[M+H-H2O]+ 159.15376 134.4
[M+HCOO]- 221.15470 160.7
[M+CH3COO]- 235.17035 186.7
[M+Na-2H]- 197.13117 143.9
[M]+ 176.15595 141.0
[M]- 176.15705 141.0
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