CID 11820943

Benzoic acid (amino-butylsulfanyl-methylene)-hydrazide

Structural Information

Molecular Formula
C12H17N3OS
SMILES
CCCCS/C(=N/NC(=O)C1=CC=CC=C1)/N
InChI
InChI=1S/C12H17N3OS/c1-2-3-9-17-12(13)15-14-11(16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,13,15)(H,14,16)
InChIKey
QSXZQIFELZVSMW-UHFFFAOYSA-N
Compound name
butyl N'-benzamidocarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

251.10924 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.11652 157.9
[M+Na]+ 274.09846 162.0
[M-H]- 250.10196 161.6
[M+NH4]+ 269.14306 174.7
[M+K]+ 290.07240 158.8
[M+H-H2O]+ 234.10650 149.9
[M+HCOO]- 296.10744 178.3
[M+CH3COO]- 310.12309 200.9
[M+Na-2H]- 272.08391 159.7
[M]+ 251.10869 158.0
[M]- 251.10979 158.0
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.