CID 10722

2-methylbenzaldehyde

Structural Information

Molecular Formula
C8H8O
SMILES
CC1=CC=CC=C1C=O
InChI
InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3
InChIKey
BTFQKIATRPGRBS-UHFFFAOYSA-N
Compound name
2-methylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

46
References

20953
Patents

120.05752 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.06480 119.9
[M+Na]+ 143.04674 129.1
[M-H]- 119.05024 124.2
[M+NH4]+ 138.09134 142.7
[M+K]+ 159.02068 127.5
[M+H-H2O]+ 103.05478 115.0
[M+HCOO]- 165.05572 145.4
[M+CH3COO]- 179.07137 170.6
[M+Na-2H]- 141.03219 128.3
[M]+ 120.05697 120.7
[M]- 120.05807 120.7
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