CID 9589739

293764-58-6

Structural Information

Molecular Formula
C17H15N5O2S
SMILES
C1CCC2=C(C1)C3=C(N=CN=C3S2)N/N=C/C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H15N5O2S/c23-22(24)12-7-5-11(6-8-12)9-20-21-16-15-13-3-1-2-4-14(13)25-17(15)19-10-18-16/h5-10H,1-4H2,(H,18,19,21)/b20-9+
InChIKey
RKIPDJPEXQBYAT-AWQFTUOYSA-N
Compound name
N-[(E)-(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.09464 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.10192 172.3
[M+Na]+ 376.08386 178.7
[M-H]- 352.08736 179.4
[M+NH4]+ 371.12846 185.6
[M+K]+ 392.05780 168.9
[M+H-H2O]+ 336.09190 167.3
[M+HCOO]- 398.09284 191.5
[M+CH3COO]- 412.10849 211.4
[M+Na-2H]- 374.06931 181.2
[M]+ 353.09409 171.8
[M]- 353.09519 171.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe