CID 11426234

9-iodo-2,3,4,5-tetrahydro-1h-1,4-benzodiazepin-5-one

Structural Information

Molecular Formula
C9H9IN2O
SMILES
C1CNC(=O)C2=C(N1)C(=CC=C2)I
InChI
InChI=1S/C9H9IN2O/c10-7-3-1-2-6-8(7)11-4-5-12-9(6)13/h1-3,11H,4-5H2,(H,12,13)
InChIKey
HCESKYHVILECLD-UHFFFAOYSA-N
Compound name
9-iodo-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

287.97595 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.98323 138.7
[M+Na]+ 310.96517 138.6
[M-H]- 286.96867 132.6
[M+NH4]+ 306.00977 150.2
[M+K]+ 326.93911 143.9
[M+H-H2O]+ 270.97321 128.9
[M+HCOO]- 332.97415 150.1
[M+CH3COO]- 346.98980 145.8
[M+Na-2H]- 308.95062 134.2
[M]+ 287.97540 128.8
[M]- 287.97650 128.8
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