CID 3018985

81029-01-8

Structural Information

Molecular Formula
C8H12N2OS
SMILES
C1=CC(=C(C=C1N)N)SCCO
InChI
InChI=1S/C8H12N2OS/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5,11H,3-4,9-10H2
InChIKey
FZWDTRUZBPZIQN-UHFFFAOYSA-N
Compound name
2-(2,4-diaminophenyl)sulfanylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

184.06703 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.07431 136.7
[M+Na]+ 207.05625 144.3
[M-H]- 183.05975 138.4
[M+NH4]+ 202.10085 155.6
[M+K]+ 223.03019 140.0
[M+H-H2O]+ 167.06429 130.8
[M+HCOO]- 229.06523 155.5
[M+CH3COO]- 243.08088 182.5
[M+Na-2H]- 205.04170 139.0
[M]+ 184.06648 135.1
[M]- 184.06758 135.1
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

patents stripe