CID 2757701

117174-84-2

Structural Information

Molecular Formula
C8H9ClN2S
SMILES
CC1=C(C=C(C=C1)NC(=S)N)Cl
InChI
InChI=1S/C8H9ClN2S/c1-5-2-3-6(4-7(5)9)11-8(10)12/h2-4H,1H3,(H3,10,11,12)
InChIKey
WOUSOFAZMILXJW-UHFFFAOYSA-N
Compound name
(3-chloro-4-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

200.0175 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.02478 139.6
[M+Na]+ 223.00672 148.4
[M-H]- 199.01022 143.4
[M+NH4]+ 218.05132 159.8
[M+K]+ 238.98066 143.1
[M+H-H2O]+ 183.01476 134.9
[M+HCOO]- 245.01570 155.0
[M+CH3COO]- 259.03135 186.6
[M+Na-2H]- 220.99217 141.6
[M]+ 200.01695 140.0
[M]- 200.01805 140.0
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