CID 3021758

2h-benzimidazole-2-thione, 5-chloro-1,3-dihydro-1,3-bis(4-morpholinylmethyl)-, hydrate

Structural Information

Molecular Formula
C17H23ClN4O2S
SMILES
C1COCCN1CN2C3=C(C=C(C=C3)Cl)N(C2=S)CN4CCOCC4
InChI
InChI=1S/C17H23ClN4O2S/c18-14-1-2-15-16(11-14)22(13-20-5-9-24-10-6-20)17(25)21(15)12-19-3-7-23-8-4-19/h1-2,11H,3-10,12-13H2
InChIKey
XNDUJIYDBONCOP-UHFFFAOYSA-N
Compound name
5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.12302 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.13030 188.7
[M+Na]+ 405.11224 196.9
[M-H]- 381.11574 194.4
[M+NH4]+ 400.15684 196.5
[M+K]+ 421.08618 192.2
[M+H-H2O]+ 365.12028 178.8
[M+HCOO]- 427.12122 191.0
[M+CH3COO]- 441.13687 196.9
[M+Na-2H]- 403.09769 186.4
[M]+ 382.12247 189.6
[M]- 382.12357 189.6
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.