CID 131371599

5-nitroisothiazole-3-carbaldehyde

Structural Information

Molecular Formula
C4H2N2O3S
SMILES
C1=C(SN=C1C=O)[N+](=O)[O-]
InChI
InChI=1S/C4H2N2O3S/c7-2-3-1-4(6(8)9)10-5-3/h1-2H
InChIKey
NLKCWWKLBUQBCX-UHFFFAOYSA-N
Compound name
5-nitro-1,2-thiazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

157.9786 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.98588 126.7
[M+Na]+ 180.96782 136.1
[M-H]- 156.97132 130.2
[M+NH4]+ 176.01242 147.8
[M+K]+ 196.94176 130.7
[M+H-H2O]+ 140.97586 125.6
[M+HCOO]- 202.97680 148.5
[M+CH3COO]- 216.99245 166.3
[M+Na-2H]- 178.95327 132.4
[M]+ 157.97805 127.5
[M]- 157.97915 127.5
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

patents stripe