CID 547765

4-chloro-2-methylbutan-2-ol

Structural Information

Molecular Formula
C5H11ClO
SMILES
CC(C)(CCCl)O
InChI
InChI=1S/C5H11ClO/c1-5(2,7)3-4-6/h7H,3-4H2,1-2H3
InChIKey
IODFUQIUARVWJV-UHFFFAOYSA-N
Compound name
4-chloro-2-methylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

109
Patents

122.04984 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.05712 123.3
[M+Na]+ 145.03906 131.8
[M-H]- 121.04256 122.6
[M+NH4]+ 140.08366 146.2
[M+K]+ 161.01300 129.6
[M+H-H2O]+ 105.04710 120.9
[M+HCOO]- 167.04804 140.1
[M+CH3COO]- 181.06369 167.7
[M+Na-2H]- 143.02451 130.7
[M]+ 122.04929 125.0
[M]- 122.05039 125.0
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