CID 9554732

Nsc649010

Structural Information

Molecular Formula
C12H13ClN4S
SMILES
C1=CC=C2C(=C1)C(=CN2CCCl)/C=N/NC(=S)N
InChI
InChI=1S/C12H13ClN4S/c13-5-6-17-8-9(7-15-16-12(14)18)10-3-1-2-4-11(10)17/h1-4,7-8H,5-6H2,(H3,14,16,18)/b15-7+
InChIKey
DHXKFYXCSHBACM-VIZOYTHASA-N
Compound name
[(E)-[1-(2-chloroethyl)indol-3-yl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.05493 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.062206 161.5
[M+Na]+ 303.044148 171.2
[M-H]- 279.047654 166.2
[M+NH4]+ 298.088753 180.5
[M+K]+ 319.018088 164.8
[M+H-H2O]+ 263.052190 155.0
[M+HCOO]- 325.053131 179.2
[M+CH3COO]- 339.068781 204.3
[M+Na-2H]- 301.029596 164.7
[M]+ 280.05438142 165.7
[M]- 280.05547858 165.7
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.