CID 178200121

2-[1-(4-methylbenzenesulfonyl)-1h-pyrrolo[2,3-b]pyridin-3-yl]ethan-1-amine

Structural Information

Molecular Formula
C16H17N3O2S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2N=CC=C3)CCN
InChI
InChI=1S/C16H17N3O2S/c1-12-4-6-14(7-5-12)22(20,21)19-11-13(8-9-17)15-3-2-10-18-16(15)19/h2-7,10-11H,8-9,17H2,1H3
InChIKey
HPASUZYVWZAZKA-UHFFFAOYSA-N
Compound name
2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.10416 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.111436 173.1
[M+Na]+ 338.093378 184.3
[M-H]- 314.096884 178.9
[M+NH4]+ 333.137983 188.3
[M+K]+ 354.067318 178.1
[M+H-H2O]+ 298.101420 165.4
[M+HCOO]- 360.102361 190.8
[M+CH3COO]- 374.118011 205.1
[M+Na-2H]- 336.078826 177.0
[M]+ 315.10361142 177.7
[M]- 315.10470858 177.7
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

No patent data available for this compound.