CID 3037470

Schembl8805817

Structural Information

Molecular Formula
C8H9ClN4O2S
SMILES
C1CN(/C(=C\[N+](=O)[O-])/N1)CC2=CN=C(S2)Cl
InChI
InChI=1S/C8H9ClN4O2S/c9-8-11-3-6(16-8)4-12-2-1-10-7(12)5-13(14)15/h3,5,10H,1-2,4H2/b7-5-
InChIKey
XKVCBURYVNLQRB-ALCCZGGFSA-N
Compound name
2-chloro-5-[[(2Z)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

260.0135 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.02078 156.5
[M+Na]+ 283.00272 164.2
[M-H]- 259.00622 158.6
[M+NH4]+ 278.04732 172.5
[M+K]+ 298.97666 155.5
[M+H-H2O]+ 243.01076 154.0
[M+HCOO]- 305.01170 167.6
[M+CH3COO]- 319.02735 180.2
[M+Na-2H]- 280.98817 156.8
[M]+ 260.01295 153.8
[M]- 260.01405 153.8
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

patents stripe