CID 3008044

5-nitro-2-thiazolecarboxaldehyde

Structural Information

Molecular Formula
C4H2N2O3S
SMILES
C1=C(SC(=N1)C=O)[N+](=O)[O-]
InChI
InChI=1S/C4H2N2O3S/c7-2-3-5-1-4(10-3)6(8)9/h1-2H
InChIKey
PBKXDIXMFQUCHV-UHFFFAOYSA-N
Compound name
5-nitro-1,3-thiazole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

157.9786 Da
Monoisotopic Mass

1.0
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

literature stripe

Patent stripe

patents stripe