CID 5355167

Nsc27063

Structural Information

Molecular Formula
C9H11N3O2S2
SMILES
CS(=O)(=O)C1=CC=C(C=C1)/C=N\NC(=S)N
InChI
InChI=1S/C9H11N3O2S2/c1-16(13,14)8-4-2-7(3-5-8)6-11-12-9(10)15/h2-6H,1H3,(H3,10,12,15)/b11-6-
InChIKey
WJYQUHHWXXMQPO-WDZFZDKYSA-N
Compound name
[(Z)-(4-methylsulfonylphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

257.02927 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.03655 154.3
[M+Na]+ 280.01849 161.1
[M-H]- 256.02199 158.1
[M+NH4]+ 275.06309 170.8
[M+K]+ 295.99243 155.6
[M+H-H2O]+ 240.02653 146.9
[M+HCOO]- 302.02747 169.4
[M+CH3COO]- 316.04312 198.2
[M+Na-2H]- 278.00394 157.0
[M]+ 257.02872 154.2
[M]- 257.02982 154.2
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.