CID 91621065

Methyl 3-chloro-5-iodo-2-methylbenzoate

Structural Information

Molecular Formula
C9H8ClIO2
SMILES
CC1=C(C=C(C=C1Cl)I)C(=O)OC
InChI
InChI=1S/C9H8ClIO2/c1-5-7(9(12)13-2)3-6(11)4-8(5)10/h3-4H,1-2H3
InChIKey
ULHZPUHUHBYNFA-UHFFFAOYSA-N
Compound name
methyl 3-chloro-5-iodo-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

309.92575 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.93303 144.6
[M+Na]+ 332.91497 148.2
[M-H]- 308.91847 142.1
[M+NH4]+ 327.95957 160.4
[M+K]+ 348.88891 151.0
[M+H-H2O]+ 292.92301 136.8
[M+HCOO]- 354.92395 159.3
[M+CH3COO]- 368.93960 193.1
[M+Na-2H]- 330.90042 137.0
[M]+ 309.92520 146.5
[M]- 309.92630 146.5
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