CID 98704

1-(2-chloroethyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea

Structural Information

Molecular Formula
C6H9ClN4OS
SMILES
CC1=NN=C(S1)NC(=O)NCCCl
InChI
InChI=1S/C6H9ClN4OS/c1-4-10-11-6(13-4)9-5(12)8-3-2-7/h2-3H2,1H3,(H2,8,9,11,12)
InChIKey
YZYLLAUUBFWLPK-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.01855 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.02583 144.4
[M+Na]+ 243.00777 153.2
[M-H]- 219.01127 146.0
[M+NH4]+ 238.05237 162.9
[M+K]+ 258.98171 149.5
[M+H-H2O]+ 203.01581 137.7
[M+HCOO]- 265.01675 159.5
[M+CH3COO]- 279.03240 186.8
[M+Na-2H]- 240.99322 146.9
[M]+ 220.01800 147.5
[M]- 220.01910 147.5
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

No patent data available for this compound.