CID 176513811

Nbd-14401

Structural Information

Molecular Formula
C15H15ClN4O2S
SMILES
C1=CC2=C(C=C1Cl)NC(=C2)C(=O)N[C@H](CN)C3=CSC(=N3)CO
InChI
InChI=1S/C15H15ClN4O2S/c16-9-2-1-8-3-11(18-10(8)4-9)15(22)20-12(5-17)13-7-23-14(6-21)19-13/h1-4,7,12,18,21H,5-6,17H2,(H,20,22)/t12-/m1/s1
InChIKey
USRZCIRUVTYKGW-GFCCVEGCSA-N
Compound name
N-[(1R)-2-amino-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]ethyl]-6-chloro-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.06042 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.06770 176.9
[M+Na]+ 373.04964 185.9
[M-H]- 349.05314 180.5
[M+NH4]+ 368.09424 191.6
[M+K]+ 389.02358 179.1
[M+H-H2O]+ 333.05768 170.9
[M+HCOO]- 395.05862 188.8
[M+CH3COO]- 409.07427 186.9
[M+Na-2H]- 371.03509 175.9
[M]+ 350.05987 180.2
[M]- 350.06097 180.2
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.