CID 571681

29723-63-5

Structural Information

Molecular Formula
C9H13NOS
SMILES
CCS(=N)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C9H13NOS/c1-3-12(10,11)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3
InChIKey
JODYLFWNTQXLNT-UHFFFAOYSA-N
Compound name
ethyl-imino-(4-methylphenyl)-oxo-lambda6-sulfane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

183.0718 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.079076 136.8
[M+Na]+ 206.061018 145.4
[M-H]- 182.064524 141.1
[M+NH4]+ 201.105623 157.3
[M+K]+ 222.034958 141.9
[M+H-H2O]+ 166.069060 131.4
[M+HCOO]- 228.070001 156.1
[M+CH3COO]- 242.085651 181.8
[M+Na-2H]- 204.046466 141.9
[M]+ 183.07125142 138.0
[M]- 183.07234858 138.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe