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]+ 262.02992 157.2
[M+Na]+ 284.01186 163.7
[M-H]- 260.01536 159.9
[M+NH4]+ 279.05646 175.9
[M+K]+ 299.98580 160.3
[M+H-H2O]+ 244.01990 152.8
[M+HCOO]- 306.02084 168.7
[M+CH3COO]- 320.03649 192.6
[M+Na-2H]- 281.99731 154.0
[M]+ 261.02209 160.5
[M]- 261.02319 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.