CID 8680

Sec-butylbenzene

Structural Information

Molecular Formula
C10H14
SMILES
CCC(C)C1=CC=CC=C1
InChI
InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKey
ZJMWRROPUADPEA-UHFFFAOYSA-N
Compound name
butan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

11
References

23097
Patents

134.10954 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.11682 128.4
[M+Na]+ 157.09876 135.2
[M-H]- 133.10226 132.0
[M+NH4]+ 152.14336 150.4
[M+K]+ 173.07270 133.7
[M+H-H2O]+ 117.10680 123.1
[M+HCOO]- 179.10774 151.7
[M+CH3COO]- 193.12339 175.4
[M+Na-2H]- 155.08421 135.1
[M]+ 134.10899 128.1
[M]- 134.11009 128.1
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