CID 11820945

4-methyl-benzoic acid (allylsulfanyl-amino-methylene)-hydrazide

Structural Information

Molecular Formula
C12H15N3OS
SMILES
CC1=CC=C(C=C1)C(=O)N/N=C(\N)/SCC=C
InChI
InChI=1S/C12H15N3OS/c1-3-8-17-12(13)15-14-11(16)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3,(H2,13,15)(H,14,16)
InChIKey
ZMJQWXGEUCKNIK-UHFFFAOYSA-N
Compound name
prop-2-enyl N'-[(4-methylbenzoyl)amino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

249.09358 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.10086 157.3
[M+Na]+ 272.08280 162.6
[M-H]- 248.08630 161.4
[M+NH4]+ 267.12740 174.4
[M+K]+ 288.05674 158.7
[M+H-H2O]+ 232.09084 149.6
[M+HCOO]- 294.09178 177.8
[M+CH3COO]- 308.10743 201.2
[M+Na-2H]- 270.06825 158.3
[M]+ 249.09303 157.0
[M]- 249.09413 157.0
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

No patent data available for this compound.