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 160.1
[M+Na]+ 298.04430 167.3
[M-H]- 274.04780 167.9
[M+NH4]+ 293.08890 178.6
[M+K]+ 314.01824 161.2
[M+H-H2O]+ 258.05234 152.6
[M+HCOO]- 320.05328 178.3
[M+CH3COO]- 334.06893 202.7
[M+Na-2H]- 296.02975 161.7
[M]+ 275.05453 160.8
[M]- 275.05563 160.8
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.