CID 371575

Nsc645903

Structural Information

Molecular Formula
C11H6ClN3S
SMILES
C1=CC2=C(C=C1Cl)NC3=C2N=C4N3C=CS4
InChI
InChI=1S/C11H6ClN3S/c12-6-1-2-7-8(5-6)13-10-9(7)14-11-15(10)3-4-16-11/h1-5,13H
InChIKey
QVCVVOVEWGTVAE-UHFFFAOYSA-N
Compound name
5-chloro-13-thia-8,10,15-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,11,14-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

246.9971 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.00438 150.9
[M+Na]+ 269.98632 168.8
[M-H]- 245.98982 155.8
[M+NH4]+ 265.03092 175.0
[M+K]+ 285.96026 162.5
[M+H-H2O]+ 229.99436 146.8
[M+HCOO]- 291.99530 166.6
[M+CH3COO]- 306.01095 166.2
[M+Na-2H]- 267.97177 154.5
[M]+ 246.99655 160.9
[M]- 246.99765 160.9
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

No patent data available for this compound.