CID 79956

5855-99-2

Structural Information

Molecular Formula
C18H15N3O4S2
SMILES
CC1=NN(C(=O)C1)C2=CC=C(C=C2)C3=NC4=C(S3)C(=C(C=C4)C)S(=O)(=O)O
InChI
InChI=1S/C18H15N3O4S2/c1-10-3-8-14-16(17(10)27(23,24)25)26-18(19-14)12-4-6-13(7-5-12)21-15(22)9-11(2)20-21/h3-8H,9H2,1-2H3,(H,23,24,25)
InChIKey
IHXSKOQMJPMEFP-UHFFFAOYSA-N
Compound name
6-methyl-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

401.05038 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.057656 193.9
[M+Na]+ 424.039598 207.4
[M-H]- 400.043104 202.0
[M+NH4]+ 419.084203 206.6
[M+K]+ 440.013538 200.8
[M+H-H2O]+ 384.047640 188.6
[M+HCOO]- 446.048581 204.4
[M+CH3COO]- 460.064231 204.8
[M+Na-2H]- 422.025046 192.5
[M]+ 401.04983142 201.4
[M]- 401.05092858 201.4
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