CID 6866250

(2-benzothiazolylthio)acetic acid ((3-nitrophenyl)methylene)hydrazide

Structural Information

Molecular Formula
C16H12N4O3S2
SMILES
C1=CC=C2C(=C1)N=C(S2)SCC(=O)N/N=C/C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H12N4O3S2/c21-15(10-24-16-18-13-6-1-2-7-14(13)25-16)19-17-9-11-4-3-5-12(8-11)20(22)23/h1-9H,10H2,(H,19,21)/b17-9+
InChIKey
BEXZYACGNODMPR-RQZCQDPDSA-N
Compound name
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.0351 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.04238 178.9
[M+Na]+ 395.02432 185.3
[M-H]- 371.02782 186.2
[M+NH4]+ 390.06892 191.8
[M+K]+ 410.99826 175.0
[M+H-H2O]+ 355.03236 174.8
[M+HCOO]- 417.03330 196.2
[M+CH3COO]- 431.04895 211.4
[M+Na-2H]- 393.00977 185.1
[M]+ 372.03455 181.2
[M]- 372.03565 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.