CID 3082777

Imab

Structural Information

Molecular Formula
C17H17IN4O
SMILES
CN1CCC2=CC(=C(C=C2C(C1)C3=CC=C(C=C3)N=[N+]=[N-])O)I
InChI
InChI=1S/C17H17IN4O/c1-22-7-6-12-8-16(18)17(23)9-14(12)15(10-22)11-2-4-13(5-3-11)20-21-19/h2-5,8-9,15,23H,6-7,10H2,1H3
InChIKey
LMFAFFIRCNUJJO-UHFFFAOYSA-N
Compound name
5-(4-azidophenyl)-8-iodo-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

306
Patents

420.0447 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.05198 192.1
[M+Na]+ 443.03392 197.3
[M+NH4]+ 438.07852 195.6
[M+K]+ 459.00786 194.4
[M-H]- 419.03742 192.9
[M+Na-2H]- 441.01937 186.8
[M]+ 420.04415 192.1
[M]- 420.04525 192.1
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