CID 135450447

Nsc683499

Structural Information

Molecular Formula
C13H13Cl2N3OS
SMILES
C1C2C(=NCCCl)NC3=C(C=C(C=C3)Cl)C(=O)N2CS1
InChI
InChI=1S/C13H13Cl2N3OS/c14-3-4-16-12-11-6-20-7-18(11)13(19)9-5-8(15)1-2-10(9)17-12/h1-2,5,11H,3-4,6-7H2,(H,16,17)
InChIKey
GRTRBFAWGBVBRM-UHFFFAOYSA-N
Compound name
8-chloro-4-(2-chloroethylimino)-1,3,3a,5-tetrahydro-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.01562 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.02290 171.6
[M+Na]+ 352.00484 181.2
[M-H]- 328.00834 174.5
[M+NH4]+ 347.04944 188.0
[M+K]+ 367.97878 178.2
[M+H-H2O]+ 312.01288 164.6
[M+HCOO]- 374.01382 175.6
[M+CH3COO]- 388.02947 181.3
[M+Na-2H]- 349.99029 171.7
[M]+ 329.01507 170.7
[M]- 329.01617 170.7
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.