CID 135770350

186453-57-6

Structural Information

Molecular Formula
C16H16N4O4S
SMILES
COC1=C(C=C(C=C1)CNC(=S)N/N=C/C2=CC=CC=C2O)[N+](=O)[O-]
InChI
InChI=1S/C16H16N4O4S/c1-24-15-7-6-11(8-13(15)20(22)23)9-17-16(25)19-18-10-12-4-2-3-5-14(12)21/h2-8,10,21H,9H2,1H3,(H2,17,19,25)/b18-10+
InChIKey
IIVSWNORBXRZDT-VCHYOVAHSA-N
Compound name
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-methoxy-3-nitrophenyl)methyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.08923 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.09651 178.3
[M+Na]+ 383.07845 188.4
[M+NH4]+ 378.12305 184.1
[M+K]+ 399.05239 183.5
[M-H]- 359.08195 183.8
[M+Na-2H]- 381.06390 184.8
[M]+ 360.08868 181.2
[M]- 360.08978 181.2
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.