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
1
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]+ 182.07465 137.1
[M+Na]+ 204.05659 144.4
[M-H]- 180.06009 140.3
[M+NH4]+ 199.10119 156.5
[M+K]+ 220.03053 140.4
[M+H-H2O]+ 164.06463 130.8
[M+HCOO]- 226.06557 157.2
[M+CH3COO]- 240.08122 187.3
[M+Na-2H]- 202.04204 139.0
[M]+ 181.06682 133.7
[M]- 181.06792 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