CID 487963

[4-[(5-methylpyrimidin-2-yl)sulfamoyl]anilino]-phenyl-methanesulfonic acid

Structural Information

Molecular Formula
C18H18N4O5S2
SMILES
CC1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(C3=CC=CC=C3)S(=O)(=O)O
InChI
InChI=1S/C18H18N4O5S2/c1-13-11-19-18(20-12-13)22-28(23,24)16-9-7-15(8-10-16)21-17(29(25,26)27)14-5-3-2-4-6-14/h2-12,17,21H,1H3,(H,19,20,22)(H,25,26,27)
InChIKey
PWKUHJAMFKQVLV-UHFFFAOYSA-N
Compound name
[4-[(5-methylpyrimidin-2-yl)sulfamoyl]anilino]-phenylmethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.07187 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.07915 195.9
[M+Na]+ 457.06109 201.7
[M-H]- 433.06459 201.0
[M+NH4]+ 452.10569 201.0
[M+K]+ 473.03503 194.7
[M+H-H2O]+ 417.06913 186.6
[M+HCOO]- 479.07007 205.2
[M+CH3COO]- 493.08572 222.8
[M+Na-2H]- 455.04654 202.6
[M]+ 434.07132 197.2
[M]- 434.07242 197.2
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.