CID 16497

4-isopropylcatechol

Structural Information

Molecular Formula
C9H12O2
SMILES
CC(C)C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C9H12O2/c1-6(2)7-3-4-8(10)9(11)5-7/h3-6,10-11H,1-2H3
InChIKey
WYVMDJWLFVQZAL-UHFFFAOYSA-N
Compound name
4-propan-2-ylbenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

1007
Patents

152.08372 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.09100 130.6
[M+Na]+ 175.07294 138.8
[M-H]- 151.07644 132.3
[M+NH4]+ 170.11754 151.0
[M+K]+ 191.04688 136.7
[M+H-H2O]+ 135.08098 126.0
[M+HCOO]- 197.08192 151.7
[M+CH3COO]- 211.09757 173.3
[M+Na-2H]- 173.05839 135.3
[M]+ 152.08317 129.8
[M]- 152.08427 129.8
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