CID 10642441

Chembl118596

Structural Information

Molecular Formula
C15H10INO2
SMILES
C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)I)C(=O)C2=O
InChI
InChI=1S/C15H10INO2/c16-11-6-7-13-12(8-11)14(18)15(19)17(13)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKey
GXSCFBFBNQZZJL-UHFFFAOYSA-N
Compound name
1-benzyl-5-iodoindole-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

362.97562 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.98290 158.2
[M+Na]+ 385.96484 161.3
[M-H]- 361.96834 157.7
[M+NH4]+ 381.00944 171.9
[M+K]+ 401.93878 162.3
[M+H-H2O]+ 345.97288 147.2
[M+HCOO]- 407.97382 175.5
[M+CH3COO]- 421.98947 167.1
[M+Na-2H]- 383.95029 150.6
[M]+ 362.97507 156.6
[M]- 362.97617 156.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe