CID 10773201

3-chloro-5-methylbenzaldehyde

Structural Information

Molecular Formula
C8H7ClO
SMILES
CC1=CC(=CC(=C1)Cl)C=O
InChI
InChI=1S/C8H7ClO/c1-6-2-7(5-10)4-8(9)3-6/h2-5H,1H3
InChIKey
PVCWBPFVCKOUQA-UHFFFAOYSA-N
Compound name
3-chloro-5-methylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

154.01854 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.02582 125.5
[M+Na]+ 177.00776 136.4
[M-H]- 153.01126 129.9
[M+NH4]+ 172.05236 148.1
[M+K]+ 192.98170 132.8
[M+H-H2O]+ 137.01580 121.6
[M+HCOO]- 199.01674 146.4
[M+CH3COO]- 213.03239 175.6
[M+Na-2H]- 174.99321 132.7
[M]+ 154.01799 128.6
[M]- 154.01909 128.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe