CID 3451445

2-(1,3-benzoxazol-2-ylsulfanyl)-n'-[(3z)-5-nitro-2-oxo-1,2-dihydro-3h-indol-3-ylidene]acetohydrazide

Structural Information

Molecular Formula
C17H11N5O5S
SMILES
C1=CC=C2C(=C1)N=C(O2)SCC(=O)N=NC3=C(NC4=C3C=C(C=C4)[N+](=O)[O-])O
InChI
InChI=1S/C17H11N5O5S/c23-14(8-28-17-19-12-3-1-2-4-13(12)27-17)20-21-15-10-7-9(22(25)26)5-6-11(10)18-16(15)24/h1-7,18,24H,8H2
InChIKey
KFGVCJSRNLQLOA-UHFFFAOYSA-N
Compound name
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.0481 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.05538 184.3
[M+Na]+ 420.03732 192.8
[M-H]- 396.04082 193.1
[M+NH4]+ 415.08192 195.9
[M+K]+ 436.01126 185.3
[M+H-H2O]+ 380.04536 181.1
[M+HCOO]- 442.04630 205.8
[M+CH3COO]- 456.06195 215.2
[M+Na-2H]- 418.02277 192.6
[M]+ 397.04755 190.5
[M]- 397.04865 190.5
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.