CID 4216

Ml-7

Structural Information

Molecular Formula
C15H17IN2O2S
SMILES
C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CC=C3I
InChI
InChI=1S/C15H17IN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2
InChIKey
GEHJIACZUFWBTK-UHFFFAOYSA-N
Compound name
1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

272
References

94
Patents

416.00555 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.01283 174.5
[M+Na]+ 438.99477 172.8
[M-H]- 414.99827 171.3
[M+NH4]+ 434.03937 181.7
[M+K]+ 454.96871 177.4
[M+H-H2O]+ 399.00281 163.5
[M+HCOO]- 461.00375 179.5
[M+CH3COO]- 475.01940 179.0
[M+Na-2H]- 436.98022 166.8
[M]+ 416.00500 166.4
[M]- 416.00610 166.4
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