CID 71118544

1416221-54-9

Structural Information

Molecular Formula
C8H9IN2O
SMILES
C1CNC(=O)C2=CC(=CN2C1)I
InChI
InChI=1S/C8H9IN2O/c9-6-4-7-8(12)10-2-1-3-11(7)5-6/h4-5H,1-3H2,(H,10,12)
InChIKey
UMKZVJBIUNNZPZ-UHFFFAOYSA-N
Compound name
8-iodo-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

275.97595 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.983226 134.0
[M+Na]+ 298.965168 134.6
[M-H]- 274.968674 129.4
[M+NH4]+ 294.009773 148.2
[M+K]+ 314.939108 140.2
[M+H-H2O]+ 258.973210 124.2
[M+HCOO]- 320.974151 147.7
[M+CH3COO]- 334.989801 142.3
[M+Na-2H]- 296.950616 128.0
[M]+ 275.97540142 126.1
[M]- 275.97649858 126.1
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