CID 1647623

303087-93-6

Structural Information

Molecular Formula
C16H15N3O3S
SMILES
COC1=C(C=CC(=C1)C=NNC(=S)N)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H15N3O3S/c1-21-14-9-11(10-18-19-16(17)23)7-8-13(14)22-15(20)12-5-3-2-4-6-12/h2-10H,1H3,(H3,17,19,23)
InChIKey
MMHXUOAOLIOFFQ-UHFFFAOYSA-N
Compound name
[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.0834 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.090676 175.4
[M+Na]+ 352.072618 180.8
[M-H]- 328.076124 182.7
[M+NH4]+ 347.117223 188.8
[M+K]+ 368.046558 176.7
[M+H-H2O]+ 312.080660 166.2
[M+HCOO]- 374.081601 196.7
[M+CH3COO]- 388.097251 214.6
[M+Na-2H]- 350.058066 177.1
[M]+ 329.08285142 177.3
[M]- 329.08394858 177.3
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.