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]+ 446.185656 201.3
[M+Na]+ 468.167598 202.6
[M-H]- 444.171104 206.7
[M+NH4]+ 463.212203 206.0
[M+K]+ 484.141538 197.7
[M+H-H2O]+ 428.175640 190.5
[M+HCOO]- 490.176581 213.7
[M+CH3COO]- 504.192231 232.4
[M+Na-2H]- 466.153046 203.9
[M]+ 445.17783142 198.7
[M]- 445.17892858 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