CID 3037942

Brn 2736561

Structural Information

Molecular Formula
C11H15Cl2N3S
SMILES
C1=CC=C(C=C1)NC(=S)NN(CCCl)CCCl
InChI
InChI=1S/C11H15Cl2N3S/c12-6-8-16(9-7-13)15-11(17)14-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15,17)
InChIKey
RHSDTSRDLAIHTB-UHFFFAOYSA-N
Compound name
1-[bis(2-chloroethyl)amino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.03638 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.04366 163.3
[M+Na]+ 314.02560 168.6
[M-H]- 290.02910 167.0
[M+NH4]+ 309.07020 180.2
[M+K]+ 329.99954 162.9
[M+H-H2O]+ 274.03364 157.7
[M+HCOO]- 336.03458 174.8
[M+CH3COO]- 350.05023 205.9
[M+Na-2H]- 312.01105 165.3
[M]+ 291.03583 166.6
[M]- 291.03693 166.6
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

No patent data available for this compound.