CID 453593

136722-88-8

Structural Information

Molecular Formula
C14H18ClN3O2S
SMILES
CC1CN2C3=C(CN1CC4CC4)C=C(C=C3NS2(=O)=O)Cl
InChI
InChI=1S/C14H18ClN3O2S/c1-9-6-18-14-11(8-17(9)7-10-2-3-10)4-12(15)5-13(14)16-21(18,19)20/h4-5,9-10,16H,2-3,6-8H2,1H3
InChIKey
LUMJACVICIMYFZ-UHFFFAOYSA-N
Compound name
6-chloro-10-(cyclopropylmethyl)-11-methyl-2lambda6-thia-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.0808 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.08808 172.4
[M+Na]+ 350.07002 183.1
[M-H]- 326.07352 176.1
[M+NH4]+ 345.11462 183.9
[M+K]+ 366.04396 179.4
[M+H-H2O]+ 310.07806 165.0
[M+HCOO]- 372.07900 177.2
[M+CH3COO]- 386.09465 181.4
[M+Na-2H]- 348.05547 172.4
[M]+ 327.08025 174.8
[M]- 327.08135 174.8
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

No patent data available for this compound.