CID 79675

2,3,6-trimethoxybenzaldehyde

Structural Information

Molecular Formula
C10H12O4
SMILES
COC1=C(C(=C(C=C1)OC)OC)C=O
InChI
InChI=1S/C10H12O4/c1-12-8-4-5-9(13-2)10(14-3)7(8)6-11/h4-6H,1-3H3
InChIKey
APHLYZNGFCQHCT-UHFFFAOYSA-N
Compound name
2,3,6-trimethoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

608
Patents

196.07356 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.080836 137.3
[M+Na]+ 219.062778 147.2
[M-H]- 195.066284 141.9
[M+NH4]+ 214.107383 157.4
[M+K]+ 235.036718 146.7
[M+H-H2O]+ 179.070820 131.6
[M+HCOO]- 241.071761 162.7
[M+CH3COO]- 255.087411 185.1
[M+Na-2H]- 217.048226 143.1
[M]+ 196.07301142 143.9
[M]- 196.07410858 143.9
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