CID 135408744

5398-48-1

Structural Information

Molecular Formula
C14H10N4O3S
SMILES
C1=CC(=CC=C1/C=N/NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])O
InChI
InChI=1S/C14H10N4O3S/c19-11-4-1-9(2-5-11)8-15-17-14-16-12-6-3-10(18(20)21)7-13(12)22-14/h1-8,19H,(H,16,17)/b15-8+
InChIKey
DWWMZADRQWXKFN-OVCLIPMQSA-N
Compound name
4-[(E)-[(6-nitro-1,3-benzothiazol-2-yl)hydrazinylidene]methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.04736 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.05464 163.3
[M+Na]+ 337.03658 171.2
[M-H]- 313.04008 170.6
[M+NH4]+ 332.08118 178.2
[M+K]+ 353.01052 161.9
[M+H-H2O]+ 297.04462 159.6
[M+HCOO]- 359.04556 186.5
[M+CH3COO]- 373.06121 200.7
[M+Na-2H]- 335.02203 171.7
[M]+ 314.04681 164.7
[M]- 314.04791 164.7
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.