CID 5279371

Schembl644298

Structural Information

Molecular Formula
C22H16IN3O2
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)C4=CC=CC=C4I
InChI
InChI=1S/C22H16IN3O2/c23-17-12-6-4-10-15(17)21(27)26-20-22(28)24-18-13-7-5-11-16(18)19(25-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H,26,27)
InChIKey
NVITXUIBOLFFJY-UHFFFAOYSA-N
Compound name
2-iodo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

481.02872 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.03600 196.5
[M+Na]+ 504.01794 195.9
[M-H]- 480.02144 196.8
[M+NH4]+ 499.06254 200.5
[M+K]+ 519.99188 199.3
[M+H-H2O]+ 464.02598 183.2
[M+HCOO]- 526.02692 208.8
[M+CH3COO]- 540.04257 200.6
[M+Na-2H]- 502.00339 189.5
[M]+ 481.02817 188.7
[M]- 481.02927 188.7
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