CID 391875

Nsc691542

Structural Information

Molecular Formula
C14H12N4O3S2
SMILES
C1=CC=C2C(=C1)C(=O)N(S2)C3=CC=C(C=C3)S(=O)(=O)N=C(N)N
InChI
InChI=1S/C14H12N4O3S2/c15-14(16)17-23(20,21)10-7-5-9(6-8-10)18-13(19)11-3-1-2-4-12(11)22-18/h1-8H,(H4,15,16,17)
InChIKey
PLIOGKFOAGZSLR-UHFFFAOYSA-N
Compound name
2-[4-(3-oxo-1,2-benzothiazol-2-yl)phenyl]sulfonylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.0351 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.04238 176.3
[M+Na]+ 371.02432 186.6
[M-H]- 347.02782 183.6
[M+NH4]+ 366.06892 190.9
[M+K]+ 386.99826 180.1
[M+H-H2O]+ 331.03236 169.3
[M+HCOO]- 393.03330 192.4
[M+CH3COO]- 407.04895 213.7
[M+Na-2H]- 369.00977 180.7
[M]+ 348.03455 179.4
[M]- 348.03565 179.4
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

No patent data available for this compound.