CID 393005

Nsc694257

Structural Information

Molecular Formula
C17H9N5O3S
SMILES
C1=CC=C2C(=C1)N=C(S2)N3C(=C(C4=C(C3=O)C=C(C=C4)[N+](=O)[O-])C#N)N
InChI
InChI=1S/C17H9N5O3S/c18-8-12-10-6-5-9(22(24)25)7-11(10)16(23)21(15(12)19)17-20-13-3-1-2-4-14(13)26-17/h1-7H,19H2
InChIKey
TVUIZKJHEDAOQC-UHFFFAOYSA-N
Compound name
3-amino-2-(1,3-benzothiazol-2-yl)-7-nitro-1-oxoisoquinoline-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.0426 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.04988 194.0
[M+Na]+ 386.03182 206.3
[M-H]- 362.03532 198.7
[M+NH4]+ 381.07642 204.9
[M+K]+ 402.00576 194.0
[M+H-H2O]+ 346.03986 182.7
[M+HCOO]- 408.04080 208.2
[M+CH3COO]- 422.05645 219.5
[M+Na-2H]- 384.01727 197.9
[M]+ 363.04205 190.4
[M]- 363.04315 190.4
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.