CID 3116400

Ptu 25

Structural Information

Molecular Formula
C13H11N3O3S
SMILES
C1=CC=C(C=C1)NC(=S)NC2=C(C=CC(=C2)[N+](=O)[O-])O
InChI
InChI=1S/C13H11N3O3S/c17-12-7-6-10(16(18)19)8-11(12)15-13(20)14-9-4-2-1-3-5-9/h1-8,17H,(H2,14,15,20)
InChIKey
ZKFLJXAZHSLWDS-UHFFFAOYSA-N
Compound name
1-(2-hydroxy-5-nitrophenyl)-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

289.05212 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.05940 158.5
[M+Na]+ 312.04134 163.2
[M-H]- 288.04484 163.7
[M+NH4]+ 307.08594 171.8
[M+K]+ 328.01528 154.0
[M+H-H2O]+ 272.04938 155.0
[M+HCOO]- 334.05032 178.6
[M+CH3COO]- 348.06597 194.1
[M+Na-2H]- 310.02679 164.0
[M]+ 289.05157 155.0
[M]- 289.05267 155.0
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