CID 4052825

1-(2,4-dinitrophenyl)-4-phenyl-3-thiosemicarbazide

Structural Information

Molecular Formula
C13H11N5O4S
SMILES
C1=CC=C(C=C1)NC(=S)NNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H11N5O4S/c19-17(20)10-6-7-11(12(8-10)18(21)22)15-16-13(23)14-9-4-2-1-3-5-9/h1-8,15H,(H2,14,16,23)
InChIKey
QKMWFXXZYZZHSO-UHFFFAOYSA-N
Compound name
1-(2,4-dinitroanilino)-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.05316 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.06044 165.0
[M+Na]+ 356.04238 166.6
[M-H]- 332.04588 170.6
[M+NH4]+ 351.08698 174.9
[M+K]+ 372.01632 154.1
[M+H-H2O]+ 316.05042 164.3
[M+HCOO]- 378.05136 187.0
[M+CH3COO]- 392.06701 201.2
[M+Na-2H]- 354.02783 173.2
[M]+ 333.05261 158.9
[M]- 333.05371 158.9
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.