CID 176513799

Nbd-14343

Structural Information

Molecular Formula
C16H16ClN5O2S
SMILES
C1=CC(=NC=C1Cl)C2=CC=C(N2)C(=O)N[C@@H](CN)C3=CN=C(S3)CO
InChI
InChI=1S/C16H16ClN5O2S/c17-9-1-2-10(19-6-9)11-3-4-12(21-11)16(24)22-13(5-18)14-7-20-15(8-23)25-14/h1-4,6-7,13,21,23H,5,8,18H2,(H,22,24)/t13-/m0/s1
InChIKey
KLDPQMDXNWNRRJ-ZDUSSCGKSA-N
Compound name
N-[(1S)-2-amino-1-[2-(hydroxymethyl)-1,3-thiazol-5-yl]ethyl]-5-(5-chloro-2-pyridinyl)-1H-pyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.07132 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.07860 182.6
[M+Na]+ 400.06054 191.0
[M-H]- 376.06404 187.5
[M+NH4]+ 395.10514 193.5
[M+K]+ 416.03448 183.9
[M+H-H2O]+ 360.06858 174.6
[M+HCOO]- 422.06952 194.5
[M+CH3COO]- 436.08517 191.9
[M+Na-2H]- 398.04599 180.4
[M]+ 377.07077 185.2
[M]- 377.07187 185.2
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.