CID 44828937

Methyl 4-amino-5-iodo-2-methylbenzoate

Structural Information

Molecular Formula
C9H10INO2
SMILES
CC1=CC(=C(C=C1C(=O)OC)I)N
InChI
InChI=1S/C9H10INO2/c1-5-3-8(11)7(10)4-6(5)9(12)13-2/h3-4H,11H2,1-2H3
InChIKey
UEROLPZUGANXKB-UHFFFAOYSA-N
Compound name
methyl 4-amino-5-iodo-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

290.97562 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.98290 150.7
[M+Na]+ 313.96484 152.5
[M-H]- 289.96834 147.7
[M+NH4]+ 309.00944 165.7
[M+K]+ 329.93878 156.7
[M+H-H2O]+ 273.97288 141.3
[M+HCOO]- 335.97382 169.7
[M+CH3COO]- 349.98947 193.5
[M+Na-2H]- 311.95029 141.8
[M]+ 290.97507 148.8
[M]- 290.97617 148.8
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