CID 9554742

Mimdtc

Structural Information

Molecular Formula
C12H11N3S2
SMILES
CSC(=S)N/N=C/C1=NC=CC2=CC=CC=C21
InChI
InChI=1S/C12H11N3S2/c1-17-12(16)15-14-8-11-10-5-3-2-4-9(10)6-7-13-11/h2-8H,1H3,(H,15,16)/b14-8+
InChIKey
LNZQMYBCXYTKMH-RIYZIHGNSA-N
Compound name
methyl N-[(E)-isoquinolin-1-ylmethylideneamino]carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

261.03943 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.04671 152.1
[M+Na]+ 284.02865 160.3
[M-H]- 260.03215 156.0
[M+NH4]+ 279.07325 169.5
[M+K]+ 300.00259 154.2
[M+H-H2O]+ 244.03669 144.9
[M+HCOO]- 306.03763 166.1
[M+CH3COO]- 320.05328 163.6
[M+Na-2H]- 282.01410 157.1
[M]+ 261.03888 154.0
[M]- 261.03998 154.0
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.