CID 9554715

Nsc338650

Structural Information

Molecular Formula
C11H8ClN3O2S
SMILES
C1=CC2=C(C=C1Cl)C(=O)C=C(O2)/C=N/NC(=S)N
InChI
InChI=1S/C11H8ClN3O2S/c12-6-1-2-10-8(3-6)9(16)4-7(17-10)5-14-15-11(13)18/h1-5H,(H3,13,15,18)/b14-5+
InChIKey
RWHXZJFQZSVYJL-LHHJGKSTSA-N
Compound name
[(E)-(6-chloro-4-oxochromen-2-yl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.00256 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.00984 158.8
[M+Na]+ 303.99178 168.7
[M-H]- 279.99528 165.5
[M+NH4]+ 299.03638 175.8
[M+K]+ 319.96572 164.0
[M+H-H2O]+ 263.99982 152.9
[M+HCOO]- 326.00076 175.6
[M+CH3COO]- 340.01641 204.0
[M+Na-2H]- 301.97723 164.2
[M]+ 281.00201 162.9
[M]- 281.00311 162.9
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.