CID 71315772

66375-96-0

Structural Information

Molecular Formula
C21H27N5O4S
SMILES
CC1=CN=CC(=N1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3
InChI
InChI=1S/C21H27N5O4S/c1-15-13-22-14-19(24-15)20(27)23-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,23,27)(H2,25,26,28)
InChIKey
UARTXGOLEHZWRF-UHFFFAOYSA-N
Compound name
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-6-methylpyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

445.17838 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.18566 201.3
[M+Na]+ 468.16760 202.6
[M-H]- 444.17110 206.7
[M+NH4]+ 463.21220 206.0
[M+K]+ 484.14154 197.7
[M+H-H2O]+ 428.17564 190.5
[M+HCOO]- 490.17658 213.7
[M+CH3COO]- 504.19223 232.4
[M+Na-2H]- 466.15305 203.9
[M]+ 445.17783 198.7
[M]- 445.17893 198.7
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