CID 71332255

2-iodo-3-methylbenzaldehyde

Structural Information

Molecular Formula
C8H7IO
SMILES
CC1=C(C(=CC=C1)C=O)I
InChI
InChI=1S/C8H7IO/c1-6-3-2-4-7(5-10)8(6)9/h2-5H,1H3
InChIKey
QPABLNRXTZXEIQ-UHFFFAOYSA-N
Compound name
2-iodo-3-methylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

245.95416 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.96144 133.0
[M+Na]+ 268.94338 135.5
[M-H]- 244.94688 130.2
[M+NH4]+ 263.98798 150.1
[M+K]+ 284.91732 139.5
[M+H-H2O]+ 228.95142 124.3
[M+HCOO]- 290.95236 152.8
[M+CH3COO]- 304.96801 183.5
[M+Na-2H]- 266.92883 127.9
[M]+ 245.95361 131.5
[M]- 245.95471 131.5
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