CID 45054651

2-thiophenecarbaldehyde n-(3-methylphenyl)thiosemicarbazone

Structural Information

Molecular Formula
C13H13N3S2
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=CC=CS2
InChI
InChI=1S/C13H13N3S2/c1-10-4-2-5-11(8-10)15-13(17)16-14-9-12-6-3-7-18-12/h2-9H,1H3,(H2,15,16,17)/b14-9+
InChIKey
JFLYYEGANHUCFZ-NTEUORMPSA-N
Compound name
1-(3-methylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.05508 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.06236 159.8
[M+Na]+ 298.04430 169.3
[M+NH4]+ 293.08890 168.8
[M+K]+ 314.01824 160.1
[M-H]- 274.04780 165.6
[M+Na-2H]- 296.02975 167.2
[M]+ 275.05453 163.5
[M]- 275.05563 163.5
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.