CID 18072628

900462-98-8

Structural Information

Molecular Formula
C10H8Cl2N2S
SMILES
C1CC2=C(C1)SC3=C2C(=NC(=N3)CCl)Cl
InChI
InChI=1S/C10H8Cl2N2S/c11-4-7-13-9(12)8-5-2-1-3-6(5)15-10(8)14-7/h1-4H2
InChIKey
JSBFPXZCSZOJAE-UHFFFAOYSA-N
Compound name
12-chloro-10-(chloromethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.97852 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.98580 154.1
[M+Na]+ 280.96774 168.3
[M-H]- 256.97124 157.7
[M+NH4]+ 276.01234 176.8
[M+K]+ 296.94168 162.2
[M+H-H2O]+ 240.97578 149.5
[M+HCOO]- 302.97672 162.3
[M+CH3COO]- 316.99237 167.5
[M+Na-2H]- 278.95319 155.3
[M]+ 257.97797 161.0
[M]- 257.97907 161.0
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.