CID 2392412

2-[(5-methylthiophen-2-yl)formamido]acetic acid

Structural Information

Molecular Formula
C8H9NO3S
SMILES
CC1=CC=C(S1)C(=O)NCC(=O)O
InChI
InChI=1S/C8H9NO3S/c1-5-2-3-6(13-5)8(12)9-4-7(10)11/h2-3H,4H2,1H3,(H,9,12)(H,10,11)
InChIKey
ABACPIACDWJIOD-UHFFFAOYSA-N
Compound name
2-[(5-methylthiophene-2-carbonyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

20
Patents

199.03032 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.03760 142.3
[M+Na]+ 222.01954 149.6
[M-H]- 198.02304 145.1
[M+NH4]+ 217.06414 162.7
[M+K]+ 237.99348 147.4
[M+H-H2O]+ 182.02758 136.8
[M+HCOO]- 244.02852 160.9
[M+CH3COO]- 258.04417 181.0
[M+Na-2H]- 220.00499 142.5
[M]+ 199.02977 144.0
[M]- 199.03087 144.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe