CID 9115294

877964-68-6

Structural Information

Molecular Formula
C12H14ClN3S
SMILES
C1CCC2=C(CC1)SC3=NC(=NC(=C23)N)CCl
InChI
InChI=1S/C12H14ClN3S/c13-6-9-15-11(14)10-7-4-2-1-3-5-8(7)17-12(10)16-9/h1-6H2,(H2,14,15,16)
InChIKey
GVIHGUXIETVAQF-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.0597 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.06698 156.6
[M+Na]+ 290.04892 166.8
[M-H]- 266.05242 160.6
[M+NH4]+ 285.09352 175.0
[M+K]+ 306.02286 164.6
[M+H-H2O]+ 250.05696 150.0
[M+HCOO]- 312.05790 167.4
[M+CH3COO]- 326.07355 168.1
[M+Na-2H]- 288.03437 159.3
[M]+ 267.05915 156.2
[M]- 267.06025 156.2
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.