CID 24846038

4-allyl-1,1-bis(2-chloroethyl)-3-thiosemicarbazide

Structural Information

Molecular Formula
C8H15Cl2N3S
SMILES
C=CCNC(=S)NN(CCCl)CCCl
InChI
InChI=1S/C8H15Cl2N3S/c1-2-5-11-8(14)12-13(6-3-9)7-4-10/h2H,1,3-7H2,(H2,11,12,14)
InChIKey
PLXOXPBHQVMJGT-UHFFFAOYSA-N
Compound name
1-[bis(2-chloroethyl)amino]-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.03638 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.04366 157.1
[M+Na]+ 278.02560 162.2
[M-H]- 254.02910 157.8
[M+NH4]+ 273.07020 175.4
[M+K]+ 293.99954 157.1
[M+H-H2O]+ 238.03364 152.6
[M+HCOO]- 300.03458 167.8
[M+CH3COO]- 314.05023 200.9
[M+Na-2H]- 276.01105 157.4
[M]+ 255.03583 160.2
[M]- 255.03693 160.2
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.