CID 17750920

3-hydroxy-4-methylbenzonitrile

Structural Information

Molecular Formula
C8H7NO
SMILES
CC1=C(C=C(C=C1)C#N)O
InChI
InChI=1S/C8H7NO/c1-6-2-3-7(5-9)4-8(6)10/h2-4,10H,1H3
InChIKey
UXNPMDKLHYMKBZ-UHFFFAOYSA-N
Compound name
3-hydroxy-4-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

162
Patents

133.05276 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.060036 126.4
[M+Na]+ 156.041978 137.7
[M-H]- 132.045484 129.3
[M+NH4]+ 151.086583 146.0
[M+K]+ 172.015918 134.7
[M+H-H2O]+ 116.050020 115.3
[M+HCOO]- 178.050961 146.5
[M+CH3COO]- 192.066611 184.4
[M+Na-2H]- 154.027426 132.9
[M]+ 133.05221142 121.3
[M]- 133.05330858 121.3
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