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]+ 361.096506 182.8
[M+Na]+ 383.078448 193.3
[M-H]- 359.081954 188.0
[M+NH4]+ 378.123053 194.7
[M+K]+ 399.052388 188.6
[M+H-H2O]+ 343.086490 174.5
[M+HCOO]- 405.087431 199.3
[M+CH3COO]- 419.103081 211.6
[M+Na-2H]- 381.063896 187.2
[M]+ 360.08868142 190.1
[M]- 360.08977858 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

literature stripe

Patent stripe

patents stripe