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]+ 276.98323 134.0
[M+Na]+ 298.96517 134.6
[M-H]- 274.96867 129.4
[M+NH4]+ 294.00977 148.2
[M+K]+ 314.93911 140.2
[M+H-H2O]+ 258.97321 124.2
[M+HCOO]- 320.97415 147.7
[M+CH3COO]- 334.98980 142.3
[M+Na-2H]- 296.95062 128.0
[M]+ 275.97540 126.1
[M]- 275.97650 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