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 177.8
[M+Na]+ 383.07845 181.3
[M-H]- 359.08195 184.0
[M+NH4]+ 378.12305 188.5
[M+K]+ 399.05239 172.5
[M+H-H2O]+ 343.08649 172.8
[M+HCOO]- 405.08743 199.5
[M+CH3COO]- 419.10308 212.5
[M+Na-2H]- 381.06390 182.6
[M]+ 360.08868 177.1
[M]- 360.08978 177.1
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.