CID 3034551

13166-59-1

Structural Information

Molecular Formula
C6H7N3O2S
SMILES
CC1=C(NC(=S)N=C1N)C(=O)O
InChI
InChI=1S/C6H7N3O2S/c1-2-3(5(10)11)8-6(12)9-4(2)7/h1H3,(H,10,11)(H3,7,8,9,12)
InChIKey
KXANUQWRDRBGIC-UHFFFAOYSA-N
Compound name
4-amino-5-methyl-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

29
Patents

185.0259 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.03318 136.0
[M+Na]+ 208.01512 146.0
[M-H]- 184.01862 134.9
[M+NH4]+ 203.05972 152.2
[M+K]+ 223.98906 141.2
[M+H-H2O]+ 168.02316 129.9
[M+HCOO]- 230.02410 150.6
[M+CH3COO]- 244.03975 177.6
[M+Na-2H]- 206.00057 137.5
[M]+ 185.02535 134.4
[M]- 185.02645 134.4
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