CID 135804057

Hydrazinecarbothioamide, n-(3-methylphenyl)-2-(1-(2,3,4-trihydroxyphenyl)ethylidene)-

Structural Information

Molecular Formula
C16H17N3O3S
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C(/C)\C2=C(C(=C(C=C2)O)O)O
InChI
InChI=1S/C16H17N3O3S/c1-9-4-3-5-11(8-9)17-16(23)19-18-10(2)12-6-7-13(20)15(22)14(12)21/h3-8,20-22H,1-2H3,(H2,17,19,23)/b18-10-
InChIKey
CIRNNSVSIJTEHI-ZDLGFXPLSA-N
Compound name
1-(3-methylphenyl)-3-[(Z)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.09906 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.106336 175.4
[M+Na]+ 354.088278 180.9
[M-H]- 330.091784 179.7
[M+NH4]+ 349.132883 187.5
[M+K]+ 370.062218 175.5
[M+H-H2O]+ 314.096320 167.5
[M+HCOO]- 376.097261 192.5
[M+CH3COO]- 390.112911 211.8
[M+Na-2H]- 352.073726 175.6
[M]+ 331.09851142 174.4
[M]- 331.09960858 174.4
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.