CID 129031099

1869118-24-0

Structural Information

Molecular Formula
C16H16N4O4S
SMILES
CCOC(=O)NC1=CN=C2C(=N1)C=CN2S(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C16H16N4O4S/c1-3-24-16(21)19-14-10-17-15-13(18-14)8-9-20(15)25(22,23)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3,(H,18,19,21)
InChIKey
NROPCWMCOWTXAZ-UHFFFAOYSA-N
Compound name
ethyl N-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

360.08923 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.09651 182.8
[M+Na]+ 383.07845 193.3
[M-H]- 359.08195 188.0
[M+NH4]+ 378.12305 194.7
[M+K]+ 399.05239 188.6
[M+H-H2O]+ 343.08649 174.5
[M+HCOO]- 405.08743 199.3
[M+CH3COO]- 419.10308 211.6
[M+Na-2H]- 381.06390 187.2
[M]+ 360.08868 190.1
[M]- 360.08978 190.1
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.