CID 71671588

5-[(2-fluoro-4-iodophenyl)amino]-6-(methoxycarbonyl)-1-methyl-3-(prop-2-en-1-yl)-1,3-benzodiazol-1-ium iodide

Structural Information

Molecular Formula
C19H18FIN3O2
SMILES
C[N+]1=CN(C2=C1C=C(C(=C2)NC3=C(C=C(C=C3)I)F)C(=O)OC)CC=C
InChI
InChI=1S/C19H17FIN3O2/c1-4-7-24-11-23(2)17-9-13(19(25)26-3)16(10-18(17)24)22-15-6-5-12(21)8-14(15)20/h4-6,8-11H,1,7H2,2-3H3/p+1
InChIKey
BWXUHEWQAGLXAK-UHFFFAOYSA-O
Compound name
methyl 6-(2-fluoro-4-iodoanilino)-3-methyl-1-prop-2-enylbenzimidazol-3-ium-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.0428 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.05008 191.5
[M+Na]+ 489.03202 194.8
[M-H]- 465.03552 189.4
[M+NH4]+ 484.07662 199.8
[M+K]+ 505.00596 189.4
[M+H-H2O]+ 449.04006 180.6
[M+HCOO]- 511.04100 207.3
[M+CH3COO]- 525.05665 219.1
[M+Na-2H]- 487.01747 183.4
[M]+ 466.04225 191.4
[M]- 466.04335 191.4
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

No patent data available for this compound.