CID 9952008

6-bromo-13-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1~3,7~]nonadeca-1(18),3(19),4,6,14,16-hexaene 13,13-dioxide

Structural Information

Molecular Formula
C13H14BrN5O2S
SMILES
C1CNC2=NC(=NC=C2Br)NC3=CC(=CC=C3)S(=O)(=O)NC1
InChI
InChI=1S/C13H14BrN5O2S/c14-11-8-16-13-18-9-3-1-4-10(7-9)22(20,21)17-6-2-5-15-12(11)19-13/h1,3-4,7-8,17H,2,5-6H2,(H2,15,16,18,19)
InChIKey
AWSQADBSXFTFKL-UHFFFAOYSA-N
Compound name
6-bromo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

383.00516 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.01244 162.6
[M+Na]+ 405.99438 175.0
[M-H]- 381.99788 157.1
[M+NH4]+ 401.03898 173.3
[M+K]+ 421.96832 162.0
[M+H-H2O]+ 366.00242 166.2
[M+HCOO]- 428.00336 164.9
[M+CH3COO]- 442.01901 171.6
[M+Na-2H]- 403.97983 172.0
[M]+ 383.00461 176.5
[M]- 383.00571 176.5
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