CID 15176215

1172857-56-5

Structural Information

Molecular Formula
C9H11N3S
SMILES
C1=CC=C2C(=C1)N=C(S2)NCCN
InChI
InChI=1S/C9H11N3S/c10-5-6-11-9-12-7-3-1-2-4-8(7)13-9/h1-4H,5-6,10H2,(H,11,12)
InChIKey
KDAQFKLDHWSEHK-UHFFFAOYSA-N
Compound name
N'-(1,3-benzothiazol-2-yl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

193.06737 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.07465 135.8
[M+Na]+ 216.05659 145.6
[M-H]- 192.06009 139.4
[M+NH4]+ 211.10119 157.1
[M+K]+ 232.03053 141.3
[M+H-H2O]+ 176.06463 129.5
[M+HCOO]- 238.06557 157.6
[M+CH3COO]- 252.08122 149.6
[M+Na-2H]- 214.04204 142.1
[M]+ 193.06682 137.7
[M]- 193.06792 137.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe