CID 5470018

Nsc696468

Structural Information

Molecular Formula
C10H13N3OS2
SMILES
CSC1=C\2C(=CS1)CCC/C2=N/NC(=O)N
InChI
InChI=1S/C10H13N3OS2/c1-15-9-8-6(5-16-9)3-2-4-7(8)12-13-10(11)14/h5H,2-4H2,1H3,(H3,11,13,14)/b12-7-
InChIKey
DNJOOGLXDIPGJJ-GHXNOFRVSA-N
Compound name
[(Z)-(3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-ylidene)amino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.05 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.05728 151.5
[M+Na]+ 278.03922 158.1
[M-H]- 254.04272 156.0
[M+NH4]+ 273.08382 171.6
[M+K]+ 294.01316 153.7
[M+H-H2O]+ 238.04726 145.6
[M+HCOO]- 300.04820 165.6
[M+CH3COO]- 314.06385 199.6
[M+Na-2H]- 276.02467 152.7
[M]+ 255.04945 150.8
[M]- 255.05055 150.8
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.