CID 775364

1,4-diphenyl-3-thiosemicarbazide

Structural Information

Molecular Formula
C13H13N3S
SMILES
C1=CC=C(C=C1)NC(=S)NNC2=CC=CC=C2
InChI
InChI=1S/C13H13N3S/c17-13(14-11-7-3-1-4-8-11)16-15-12-9-5-2-6-10-12/h1-10,15H,(H2,14,16,17)
InChIKey
VGIVYSWGHVFQRP-UHFFFAOYSA-N
Compound name
1-anilino-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

83
Patents

243.08302 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.09030 150.8
[M+Na]+ 266.07224 155.9
[M-H]- 242.07574 157.2
[M+NH4]+ 261.11684 167.4
[M+K]+ 282.04618 150.7
[M+H-H2O]+ 226.08028 142.9
[M+HCOO]- 288.08122 172.5
[M+CH3COO]- 302.09687 196.3
[M+Na-2H]- 264.05769 157.0
[M]+ 243.08247 148.2
[M]- 243.08357 148.2
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

patents stripe