CID 3003577

Einecs 229-366-1

Structural Information

Molecular Formula
C8H11N3S
SMILES
CC1=C(C=C(C=C1)NC(=S)N)N
InChI
InChI=1S/C8H11N3S/c1-5-2-3-6(4-7(5)9)11-8(10)12/h2-4H,9H2,1H3,(H3,10,11,12)
InChIKey
FTVOPDHBECLLNB-UHFFFAOYSA-N
Compound name
(3-amino-4-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

181.06737 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.074646 137.1
[M+Na]+ 204.056588 144.4
[M-H]- 180.060094 140.3
[M+NH4]+ 199.101193 156.5
[M+K]+ 220.030528 140.4
[M+H-H2O]+ 164.064630 130.8
[M+HCOO]- 226.065571 157.2
[M+CH3COO]- 240.081221 187.3
[M+Na-2H]- 202.042036 139.0
[M]+ 181.06682142 133.7
[M]- 181.06791858 133.7
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