CID 79011308

(2r)-2-[(5-chlorothiophen-2-yl)formamido]-3-methylbutanoic acid

Structural Information

Molecular Formula
C10H12ClNO3S
SMILES
CC(C)[C@H](C(=O)O)NC(=O)C1=CC=C(S1)Cl
InChI
InChI=1S/C10H12ClNO3S/c1-5(2)8(10(14)15)12-9(13)6-3-4-7(11)16-6/h3-5,8H,1-2H3,(H,12,13)(H,14,15)/t8-/m1/s1
InChIKey
WKJXYFPFWMQJMB-MRVPVSSYSA-N
Compound name
(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.02264 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.029916 157.2
[M+Na]+ 284.011858 163.7
[M-H]- 260.015364 159.9
[M+NH4]+ 279.056463 175.9
[M+K]+ 299.985798 160.3
[M+H-H2O]+ 244.019900 152.8
[M+HCOO]- 306.020841 168.7
[M+CH3COO]- 320.036491 192.6
[M+Na-2H]- 281.997306 154.0
[M]+ 261.02209142 160.5
[M]- 261.02318858 160.5
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.