CID 3069642

84968-81-0

Structural Information

Molecular Formula
C13H10N4O5S
SMILES
CC1=C(C(=O)N(N1)C2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C13H10N4O5S/c1-6-8(5-11(18)19)12(20)16(15-6)13-14-9-3-2-7(17(21)22)4-10(9)23-13/h2-4,15H,5H2,1H3,(H,18,19)
InChIKey
IWAIQFVXTQHMFX-UHFFFAOYSA-N
Compound name
2-[5-methyl-2-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.0372 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.04448 171.1
[M+Na]+ 357.02642 181.0
[M-H]- 333.02992 175.0
[M+NH4]+ 352.07102 183.9
[M+K]+ 373.00036 172.1
[M+H-H2O]+ 317.03446 169.0
[M+HCOO]- 379.03540 187.4
[M+CH3COO]- 393.05105 195.9
[M+Na-2H]- 355.01187 173.5
[M]+ 334.03665 173.9
[M]- 334.03775 173.9
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

No patent data available for this compound.