CID 121333

1081-29-4

Structural Information

Molecular Formula
C9H11Cl2N3S
SMILES
C1=CC=C(C=C1)C(CN(Cl)Cl)SC(=N)N
InChI
InChI=1S/C9H11Cl2N3S/c10-14(11)6-8(15-9(12)13)7-4-2-1-3-5-7/h1-5,8H,6H2,(H3,12,13)
InChIKey
OGLUUDPYYSYWBZ-UHFFFAOYSA-N
Compound name
[2-(dichloroamino)-1-phenylethyl] carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.00507 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.01235 154.6
[M+Na]+ 285.99429 160.4
[M-H]- 261.99779 158.3
[M+NH4]+ 281.03889 172.2
[M+K]+ 301.96823 155.3
[M+H-H2O]+ 246.00233 149.7
[M+HCOO]- 308.00327 165.1
[M+CH3COO]- 322.01892 201.0
[M+Na-2H]- 283.97974 155.5
[M]+ 263.00452 155.8
[M]- 263.00562 155.8
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.