CID 135429822

Nsc77191

Structural Information

Molecular Formula
C14H11FN4O3S
SMILES
C1=CC(=CC=C1NC(=S)N/N=C/C2=C(C=CC(=C2)[N+](=O)[O-])O)F
InChI
InChI=1S/C14H11FN4O3S/c15-10-1-3-11(4-2-10)17-14(23)18-16-8-9-7-12(19(21)22)5-6-13(9)20/h1-8,20H,(H2,17,18,23)/b16-8+
InChIKey
BBDKZXQRYSBXDP-LZYBPNLTSA-N
Compound name
1-(4-fluorophenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.0536 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.06088 167.7
[M+Na]+ 357.04282 172.5
[M-H]- 333.04632 172.8
[M+NH4]+ 352.08742 179.5
[M+K]+ 373.01676 162.9
[M+H-H2O]+ 317.05086 162.4
[M+HCOO]- 379.05180 188.9
[M+CH3COO]- 393.06745 207.0
[M+Na-2H]- 355.02827 172.6
[M]+ 334.05305 164.1
[M]- 334.05415 164.1
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.