CID 2735434

Nap taurine

Structural Information

Molecular Formula
C8H9N5O5S
SMILES
C1=CC(=C(C=C1N=[N+]=[N-])[N+](=O)[O-])NCCS(=O)(=O)O
InChI
InChI=1S/C8H9N5O5S/c9-12-11-6-1-2-7(8(5-6)13(14)15)10-3-4-19(16,17)18/h1-2,5,10H,3-4H2,(H,16,17,18)
InChIKey
ODTKRPQAGQWQNP-UHFFFAOYSA-N
Compound name
2-(4-azido-2-nitroanilino)ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

27
References

13
Patents

287.03244 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.03972 153.8
[M+Na]+ 310.02166 158.2
[M-H]- 286.02516 158.3
[M+NH4]+ 305.06626 166.7
[M+K]+ 325.99560 146.4
[M+H-H2O]+ 270.02970 154.4
[M+HCOO]- 332.03064 178.2
[M+CH3COO]- 346.04629 192.7
[M+Na-2H]- 308.00711 165.3
[M]+ 287.03189 150.2
[M]- 287.03299 150.2
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