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]+ 281.06221 161.5
[M+Na]+ 303.04415 171.2
[M-H]- 279.04765 166.2
[M+NH4]+ 298.08875 180.5
[M+K]+ 319.01809 164.8
[M+H-H2O]+ 263.05219 155.0
[M+HCOO]- 325.05313 179.2
[M+CH3COO]- 339.06878 204.3
[M+Na-2H]- 301.02960 164.7
[M]+ 280.05438 165.7
[M]- 280.05548 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.