CID 4086317

N-(4-methyl-3-nitrophenyl)-n'-phenylthiourea

Structural Information

Molecular Formula
C14H13N3O2S
SMILES
CC1=C(C=C(C=C1)NC(=S)NC2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H13N3O2S/c1-10-7-8-12(9-13(10)17(18)19)16-14(20)15-11-5-3-2-4-6-11/h2-9H,1H3,(H2,15,16,20)
InChIKey
BJSQUVLQKHGERI-UHFFFAOYSA-N
Compound name
1-(4-methyl-3-nitrophenyl)-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.07285 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.08013 160.2
[M+Na]+ 310.06207 172.8
[M+NH4]+ 305.10667 168.4
[M+K]+ 326.03601 166.7
[M-H]- 286.06557 166.9
[M+Na-2H]- 308.04752 168.8
[M]+ 287.07230 164.1
[M]- 287.07340 164.1
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.