CID 460711

Schembl11477655

Structural Information

Molecular Formula
C9H5ClN4S
SMILES
CC1=NC2=C(C=C1)C3=C(S2)C(=NN=N3)Cl
InChI
InChI=1S/C9H5ClN4S/c1-4-2-3-5-6-7(15-9(5)11-4)8(10)13-14-12-6/h2-3H,1H3
InChIKey
AXGWJTWNBCNWPD-UHFFFAOYSA-N
Compound name
6-chloro-11-methyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

235.99234 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.99962 145.0
[M+Na]+ 258.98156 160.6
[M-H]- 234.98506 146.8
[M+NH4]+ 254.02616 163.7
[M+K]+ 274.95550 154.5
[M+H-H2O]+ 218.98960 138.1
[M+HCOO]- 280.99054 156.6
[M+CH3COO]- 295.00619 158.7
[M+Na-2H]- 256.96701 151.4
[M]+ 235.99179 152.2
[M]- 235.99289 152.2
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