CID 135499980

186453-54-3

Structural Information

Molecular Formula
C15H14N4O3S
SMILES
C1=CC=C(C(=C1)/C=N/NC(=S)NCC2=CC=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C15H14N4O3S/c20-14-4-2-1-3-12(14)10-17-18-15(23)16-9-11-5-7-13(8-6-11)19(21)22/h1-8,10,20H,9H2,(H2,16,18,23)/b17-10+
InChIKey
CMCJITFSQCIBHM-LICLKQGHSA-N
Compound name
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-nitrophenyl)methyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.07867 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08595 169.8
[M+Na]+ 353.06789 173.3
[M-H]- 329.07139 175.8
[M+NH4]+ 348.11249 181.6
[M+K]+ 369.04183 164.0
[M+H-H2O]+ 313.07593 165.1
[M+HCOO]- 375.07687 191.7
[M+CH3COO]- 389.09252 206.1
[M+Na-2H]- 351.05334 175.4
[M]+ 330.07812 167.1
[M]- 330.07922 167.1
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.