CID 46699

64047-46-7

Structural Information

Molecular Formula
C11H8N4O2S2
SMILES
C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N=C=S
InChI
InChI=1S/C11H8N4O2S2/c16-19(17,15-11-12-6-1-7-13-11)10-4-2-9(3-5-10)14-8-18/h1-7H,(H,12,13,15)
InChIKey
HZRFQEQYOQGXDQ-UHFFFAOYSA-N
Compound name
4-isothiocyanato-N-pyrimidin-2-ylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.00888 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.01616 162.3
[M+Na]+ 314.99810 171.6
[M-H]- 291.00160 167.6
[M+NH4]+ 310.04270 175.4
[M+K]+ 330.97204 164.6
[M+H-H2O]+ 275.00614 153.8
[M+HCOO]- 337.00708 177.3
[M+CH3COO]- 351.02273 200.7
[M+Na-2H]- 312.98355 168.5
[M]+ 292.00833 164.0
[M]- 292.00943 164.0
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