CID 36602

33812-14-5

Structural Information

Molecular Formula
C12H17N3S2
SMILES
CN(C)C(=S)N(C1=CC=CC=C1)C(=S)N(C)C
InChI
InChI=1S/C12H17N3S2/c1-13(2)11(16)15(12(17)14(3)4)10-8-6-5-7-9-10/h5-9H,1-4H3
InChIKey
ZWWUXDXOKQTSPQ-UHFFFAOYSA-N
Compound name
1-(dimethylcarbamothioyl)-3,3-dimethyl-1-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

267.0864 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.09368 161.3
[M+Na]+ 290.07562 165.4
[M-H]- 266.07912 168.0
[M+NH4]+ 285.12022 179.0
[M+K]+ 306.04956 163.7
[M+H-H2O]+ 250.08366 153.0
[M+HCOO]- 312.08460 175.5
[M+CH3COO]- 326.10025 210.8
[M+Na-2H]- 288.06107 160.1
[M]+ 267.08585 163.6
[M]- 267.08695 163.6
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